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  • 1
    Publikationsdatum: 2015-08-13
    Beschreibung: The whole molecule of the title compound, C27H26N2O2, is generated by twofold rotational symmetry, with the central C atom of the pentyl chain located on the twofold rotation axis. The compound crystallizes as a bis-zwitterion, and there are two intramolecular N—H...O hydrogen bonds generating S(6) ring motifs. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds, forming ribbons propagating along [001], and enclosing R22(22) ring motifs.
    Schlagwort(e): crystal structure1,5-diaminopentane2-hydroxy-1-naphthaldehydezwitterionbis-zwitterionhydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    Publikationsdatum: 2015-08-13
    Beschreibung: The structures of three 3-methyl-1H-1,2,4-triazole-5-thione derivatives are reported. The structure of 4-amino-3-methyl-1H-1,2,4-triazole-5(4H)-thione, C3H6N4S, (I), has been redetermined with an improved model for the H atoms: the non-H atoms of (I) all lie on mirror planes in space group Pbcm, and the H atoms of the methyl group are disordered over two sets of reflection-related atomic sites having occupancy 0.5: two independent N—H...S hydrogen bonds link the molecules of compound (I) into complex sheets. The non-H atoms in the molecules of 4-[(E)-(3,4-dimethoxybenzylidene)amino]-3-methyl-1H-1,2,4-triazol-5(4H)-thione, C12H14N4O2S, (II), despite lying in general positions are close to planar, with a dihedral angle between the two rings of 6.31 (10)°: the molecules of compound (II) are linked by a three-centre N—H...(O)2 hydrogen bond into a C(10)C(11)[R12(5)] chain of rings. A second polymorph of 4-[(E)-(5-bromo-2-hydroxy-5-bromobenzylidene)amino]-3-methyl-1H-1,2,4-triazole-5(4H)-thione, C10H9BrN4OS, (III), has been identified; the non-H atoms are nearly co-planar with a dihedral angle between the two rings of 1.9 (4)°. There is an intramolecular O—H...N hydrogen bond and the molecules are linked by N—H...S hydrogen bonds, forming centrosymmetric R22(8) dimers. Comparisons are made with some related structures.
    Schlagwort(e): crystal structures1H-1,2,4-triazole-5-thionespolymorphismhydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
    Standort Signatur Erwartet Verfügbarkeit
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  • 3
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    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-13
    Beschreibung: The asymmetric unit of the title compound, C12H12Cl4O2, contains two crystallographically independent molecules with almost identical conformations (r.m.s. overlay fit for the non-hydrogen atoms = 0.059 Å). In each molecule, the central eight-membered ring has a distorted boat configuration, and two non-planar four-membered rings are fused on either side of the eight-membered ring. A weak C—H...O hydrogen bond links the two independent molecules. In the crystal, weak C—H...O hydrogen bonds link the molecules into a two-dimensional network parallel to (001).
    Schlagwort(e): crystal structurecyclooctadienefused ring systemhydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 4
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title structure, [Cd(C5H2N5)2(C3H7NO)2]n or [Cd(adci)2(DMF)2]n, the Cd2+ ion is located on a twofold rotation axis and is six-coordinated in a CdN4O2 manner by four imidazole N atoms of four symmetry-related 2-amino-4,5-dicyanoimidazolate (adci) anions in the equatorial plane and by two O atoms of symmetry-related N,N-dimethylformamide (DMF) ligands in axial positions. The adci− anions bridge adjacent Cd2+ ions [shortest Cd...Cd separation = 6.733 (3) Å] into a layered coordination polymer extending parallel to (001). The primary amino group and the non-coordinating cyano groups of adci− anions are involved in hydrogen-bonding interactions with DMF ligands to stabilize the crystal structure.
    Schlagwort(e): crystal structure2-amino-4,5-dicyanoimidazolemetal–organic frameworkcadmium coordination polymerhydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 5
    Publikationsdatum: 2015-08-13
    Beschreibung: The binuclear title complex, [Cu2I2(C26H24P2)2(C5H12N2S)2], lies about an inversion centre. The CuI atom displays a distorted tetrahedral coordination geometry defined by one S atom of an N,N′-diethylthiourea ligand, two P atoms derived from two bridging 1,2-bis(diphenylphosphanyl)ethane (dppe) ligands and one iodide ion. The dppe ligand bridges two symmetry-related CuI ions, forming a 10-membered Cu2P4C4 ring. An intramolecular N—H...I hydrogen bond is noted. In the crystal, N—H...I hydrogen bonds link complex molecules into layers parallel to (-101).
    Schlagwort(e): crystal structurecopper(I) complexN,N′-diethylthioureaN—H...I hydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
    Standort Signatur Erwartet Verfügbarkeit
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  • 6
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    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title compound, C5HN7, the nitrile and azido substituents are close to being coplanar with the central ring. Molecules in the crystal are linked via an N—H...N hydrogen bond to a nitrile acceptor, forming a chain extending along the c-axis direction.
    Schlagwort(e): crystal structure2-azido-4,5-dicyano-1H-imidazolehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
    Standort Signatur Erwartet Verfügbarkeit
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  • 7
    Publikationsdatum: 2015-08-13
    Beschreibung: A red block-shaped crystal of the title compound, [Co(HCOO)2(C12H10N4)2]n, was obtained by the reaction of cobalt(II) nitrate hexahydrate, formic acid and 1,1′-(1,4-phenylene)bis(1H-imidazole) (bib) molecules. The asymmetric unit consists of one CoII cation, one formate ligand and two halves of a bib ligand. The central CoII cation, located on an inversion centre, is coordinated by two carboxylate O atoms and four N atoms from bib ligands, completing an octahedral coordination geometry. The CoII centres are bridged by bib ligands, giving a two-dimensional net. Topologically, taking the CoII atoms as nodes and the bib ligands as linkers, the two-dimensional structure can be simplified as a typical sql/Shubnikov tetragonal plane network. The structure features C—H...O hydrogen-bonding interactions between formate and bib ligands, resulting in a three-dimensional supramolecular network.
    Schlagwort(e): crystal structureCo complex1,4-bis(1-imidazolyl)benzenehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 8
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    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-13
    Beschreibung: The unit cell of the title complex, [CoBr2(C18H20N2O)2], contains 1.5 formula units per asymmetric unit with one molecule sitting on a general site and a second one halved by a crystallographic twofold rotation axis passing through the CoII cation. Both CoII atoms are coordinated in a distorted tetrahedral manner by two Br− ligands and two O atoms of the pyrimidinone (OPyr) groups. The Br—Co—Br coordination angles are similar [115.46 (4) and 115.20 (5)°], while the O—Co—O angles differ slightly more [102.26 (18) and 98.1 (2)°]. Similarly, the Co—Br bond lengths are almost identical [2.3721 (9), 2.3757 (10) and 2.3809 (10) Å], with a larger difference between the Co—O bond lengths [1.929 (4), 1.926 (4) and 1.955 (4) Å]. The three independent OPyr groups present envelope conformations, with three C and two N atoms lying in well defined planes with maximum deviations from the least-squares planes of 0.047, 0.031 and 0.036 Å, and the external-most C atoms protruding by 0.654 (6), 0.643 (7) and 0.656 (6) Å out of the planes. The dihedral angles between the planar fractions of the OPyr planes are 50.5 (1)° for the nonsymmetric molecule and 49.7 (1)° for the symmetric one. Non-covalent interactions are of the C—H...Br type and they are weak, hardly shorter than van der Waals radii, with an H...Br distance range of 3.00–3.04 Å. The intermolecular interactions define chains parallel to [101].
    Schlagwort(e): crystal structurecoordination compoundcobalt pyrimidinone complexC—H...Br interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 9
    Publikationsdatum: 2015-08-13
    Beschreibung: The title compound, C20H10F12N4O4S2, is an organic diaryl disulfide compound with trifluoroacetamide substituents at the ortho-positions of each benzene ring. There are two molecules (labeled A and B) in the asymmetric unit. The F atoms of three of the –CF3 groups exhibit rotational disorder over two positions each. The S—S bond distances are 2.0914 (7) and 2.0827 (6) Å for molecules A and B, respectively. The dihedral angle between the S—S—C and S—C—C planes is 103.05 (15)° for molecule A and 104.09 (15)° for molecule B. The three-dimensional supramolecular architecture of the crystal is sustained by numerous N—H...O, N—H...S and C—H...O interactions.
    Schlagwort(e): crystal structurediaryl disulfideS—S bondsN—H...S interactionsN—H...F interactionsC—H...O interactions.
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
    Standort Signatur Erwartet Verfügbarkeit
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  • 10
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    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title compound, C16H17N3OS, a benzoyl thiourea derivative, the planes of the pyridine and benzene rings are inclined to one another by 66.54 (9)°. There is an intramolecular N—H...O hydrogen bond present forming an S(6) ring motif. In the crystal, molecules are linked via pairs of N—H...N hydrogen bonds, forming inversion dimers, which are reinforced by pairs of C—H...S hydrogen bonds. The dimers are linked via C—H...π interactions, forming ribbons along [010].
    Schlagwort(e): crystal structurebenzamidecarbonyl thioureainversion dimershydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 11
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title binaphthyl compound, C34H24Cl2O2, the dihedral angle between the two naphthyl ring systems (r.m.s. deviations = 0.016 and 0.035 Å) is 76.33 (8)°. The chlorophenyl rings make dihedral angles of 58.15 (12) and 76.21 (13)° with the naphthyl ring to which they are linked. The dihedral angle between the planes of the two chlorophenyl rings is 27.66 (16)°. In the crystal, C—H...O hydrogen bonds link molecules into chains propagating along [1\overline{1}0]. The chains are linked by C—H...π interactions, forming a three-dimensional framework.
    Schlagwort(e): crystal structurebinaphthylantimicrobialsantibiotic propertiesminimum toxicityhydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 12
    Publikationsdatum: 2015-08-13
    Beschreibung: The title molecular salt, C8H12N+·C4H3O4−, crystallized with two independent cations and anions in the asymmetric unit. The ethanaminium side chains of the cations exhibit anti conformations [C—C—C—N torsion angles = 176.5 (3) and −179.4 (3)°]. In the crystal, N—H...O and C—H...O hydrogen bonds connect adjacent anions and cations, and , O—H...O hydrogen bonds connect adjacent anions, generating sheets parallel to (001).
    Schlagwort(e): crystal structuremolecular saltaminium3-carboxyprop-2-enoatehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 13
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title compound, C18H12N4O2, which has a delocalized D—π—A electronic structure, the dihedral angles between the central benzene ring and the planes of the pendant imidazole and nitrobenzene rings are 37.65 (9) and 4.96 (7)°, respectively. In the centrosymmetric crystal structure, molecules are linked by weak C—H...O interactions, generating [001] C(6) chains.
    Schlagwort(e): crystal structuredelocalised D—π—A electronic structurehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 14
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title compound, C23H16N2O7, the mean planes of the two chromene units (r.m.s. deviations = 0.031 and 0.064 Å) are almost normal to one another with a dihedral angle of 85.59 (6)°. The central six-membered pyran ring has a distorted envelope conformation, with the methine C atom at the flap. There is an intramolecular N—H...O hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(12) ring motif. The dimers are linked by pairs of C—H...O hydrogen bonds, enclosing R22(6) ring motifs, forming zigzag chains along [001]. The chains are linked by a second pair of C—H...O hydrogen bonds, forming slabs parallel to (110). Within the slabs there are C—H...π interactions present. A region of disordered electron density was treated with the SQUEEZE procedure in PLATON [Spek (2015). Acta Cryst. C71, 9–18] following unsuccessful attempts to model it as plausible solvent molecule(s). The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).
    Schlagwort(e): crystal structurechromenebischromeneN—H...O hydrogen bondingC—H...O hydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 15
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    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title compound, C10H4Cl2O3, a dichlorinated 3-formylchromone, the non-H atoms of the 4H-chromene ring are essentially coplanar (r.m.s. = 0.0188 Å), with the largest deviation from the least-squares plane [0.043 (2) Å] being for the pyran C=O C atom. The α,β-unsaturated carbonyl O atom deviates from the least-square plane by 0.124 (2) Å. The dihedral angle between the chromone and formyl least-square planes is 6.76 (3)°. In the crystal, molecules are linked through C—H...O hydrogen bonds between the translation-symmetry and inversion-symmetry equivalents to form tetrads, which are further assembled by stacking interactions [centroid–centroid distance between the benzene rings = 3.769 (2) Å]. van der Waals contacts are found between the Cl atoms at the 6-position and the Cl atoms at 7-position of the glide-reflection-symmetry equivalents [Cl...Cl = 3.4785 (16) Å, C—Cl...Cl = 160.23 (7)° and Cl...Cl—C = 122.59 (7)°].
    Schlagwort(e): crystal structurechromonehydrogen bondinghalogen–halogen contactstacking interaction
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 16
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title salt, C5H7N+·C6H3ClNO−, the 2-aminopyridinium cation interacts with the carboxylate group of the 6-chloronicotinate anion through a pair of independent N—H...O hydrogen bonds, forming an R22(8) ring motif. In the crystal, these dimeric units are connected further via N—H...O hydrogen bonds, forming chains along [001]. In addition, weak C—H...N and C—H...O hydrogen bonds, together with weak π–π interactions, with centroid–centroid distances of 3.6560 (5) and 3.6295 (5) Å, connect the chains, forming a two-dimensional network parallel to (100).
    Schlagwort(e): crystal structure2-aminopyridinium6-chloronicotinate6-chloropyridine-3-carboxylatenoncovalent interactionsπ–π stacking interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 17
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title compound, C22H13BrN2O7·CHCl3, the pyran ring adopts a shallow sofa conformation with the C atom bearing the bromochromene system as the flap [deviation = 0.291 (3) Å]. The dihedral angle between the pyran fused-ring system (all atoms; r.m.s. deviation = 0.032 Å) and the bromochromene ring system (r.m.s. deviation = 0.027 Å) is 87.56 (9)°. An intramolecular N—H...O hydrogen bond closes an S(6) ring. The Cl atoms of the solvent molecule are disordered over two sets of sites in a 0.515 (6):0.485 (6) ratio. In the crystal, inversion dimers linked by pairs of N—H...O hydrogen bonds generate R22(12) loops. The packing also features C—H...O and very weak π–π [centroid–centroid separation = 3.960 (2) Å] interactions, which link the dimers into a three-dimensional network.
    Schlagwort(e): crystal structurechromenonehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 18
    Publikationsdatum: 2015-08-13
    Beschreibung: The molecule of the title compound, C10H11N3O, is planar, including the ethyl group, as indicated by the N—C—C—C torsion angle of 1.5 (2)°. In the crystal, inversion-related molecules are stacked along the a axis. Molecules are oriented head-to-tail and display π–π interactions with a centroid-to-centroid distance of 3.6664 (8) Å. N—H...O hydrogen bonds between molecules generate a `step' structure through formation of an R22(10) ring.
    Schlagwort(e): crystal structure3-amino-2-ethylquinazolin-4(3H)-oneπ–π interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 19
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    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-13
    Beschreibung: The title compound, C14H19NS2, crystallizes in the thione form with the presence of a C=S bond. The piperidine ring adopts a chair conformation. The dihedral angle between the essentially planar dithiocarbamate and p-tolyl fragments is 74.46 (10)°
    Schlagwort(e): crystal structuredithiocarbamatesubstituted dithiocarbamatepiperidine dithiocarbamate
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 20
    Publikationsdatum: 2015-08-07
    Beschreibung: The title compound, [Fe(C5H5)(C27H24OPS2)], is built up from a ferrocene moiety substituted in the 1- and 2-positions by {[4-(allyloxy)phenyl]sulfanyl}methyl and diphenylthiophosphoryl groups, respectively. The two S atoms lie on opposite sides of the cyclopentadienyl ring plane to which they are attached. In the crystal, C—H...S hydrogen bonds link the molecules into a ribbon running parallel to the (-110) plane. C—H...π interactions link the ribbons to form a three-dimensional network.
    Schlagwort(e): crystal structureferrocenyl ligandsplanar chiralityasymmetric catalysis
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 21
    Publikationsdatum: 2015-08-07
    Beschreibung: In the title compound, [Cu(C8H7O2S)2(C12H8N2)(H2O)]·H2O, the central CuII atom is five-coordinated in a slightly distorted square-pyramidal environment by two N atoms from a 1,10-phenanthroline ligand, one O atom from the carboxylate group of one 4-(methylsulfanyl)benzoate anion and one water O atom in the equatorial plane while the apical position is occupied by the O atom of a carboxylate group of the second anion. In the crystal, a three-dimensional supramolecular network is formed through weak intermolecular C—H...O and C—H...S interactions and π-stacking between the 1,10-phenanthroline ligand and the aromatic rings of symmetry-related 4-(methylsulfanyl)benzoate ligands.
    Schlagwort(e): crystal structurecopper(II) complexbenzoate1,10-phenanthroline
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 22
    Publikationsdatum: 2015-08-07
    Beschreibung: In the title binuclear CuII complex, [Cu2(C10H11O2)4(C6H6N2O)2], the two CuII cations [Cu...Cu = 2.5990 (5) Å] are bridged by four 2,4,6-trimethylbenzoate (TMB) anions. The four nearest O atoms around each CuII cation form distorted square-planar arrangements and the distorted square-pyramidal coordinations are completed by the pyridine N atoms of nicotinamide molecules at distances of 2.164 (2) and 2.165 (2) Å, respectively. The CuII cations are displaced by −0.2045 (3) and 0.2029 (3) Å from the corresponding planes formed by the nearest four O atoms. In the molecule, the dihedral angles between the planes of the benzene rings and the adjacent carboxylate groups are 80.6 (2), 51.4 (2), 24.4 (2) and 32.5 (2)°, while the planes of the pyridine rings are oriented at a dihedral angle of 11.28 (10)°. In the crystal, bifurcated N—H...O and weak C—H...O hydrogen bonds link the molecules, enclosing R22(8) and R44(8) ring motifs, into a three-dimensional network. The structure contains a solvent-accessible void of 72 Å3, but there is no solvent molecule located within this void. The crystal studied was an inversion twin refined with a minor component of 0.488 (8).
    Schlagwort(e): crystal structurecopper(II) complexnicotinamide ligand2,4,6-trimethylbenzoate
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 23
    Publikationsdatum: 2015-08-23
    Beschreibung: In the title compound, C20H17ClN2O2S, the dihedral angle between the planes of the benzothiazole fused ring system (r.m.s. deviation = 0.024 Å) and the chlorobenzene ring is 89.62 (12)°. The ester C—O—C—C side chain has an anti orientation [torsion angle = −155.2 (3)°]. In the crystal, weak aromatic π–π stacking interactions are observed between the phenyl and pyrimidine rings [centroid–centroid seperation = 3.666 (2) Å].
    Schlagwort(e): crystal structurepyrimido[2,1-b][1,3]benzothiazoleesterbiological activity
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 24
    Publikationsdatum: 2015-08-23
    Beschreibung: Redetermination of the crystal structure of N-(β-carboxyethyl)-α-isoleucine, C9H18N2O3, reported earlier by Nehls et al. [Acta Cryst. (2013), E69, o172–o173], was undertaken in which the ionization state assigned to the molecule as unionized has been modified as zwitterionic in the present work. Single-crystal X-ray intensity data obtained from freshly grown crystals and freely refining the amino H atoms provide enhanced refinement and structural parameters, particularly the hydrogen-bonding scheme. N—H...O hydrogen bonds dominate the intermolecular interactions along with a C—H...O hydrogen bond. The intermolecular interaction pattern is a three-dimensional network. The structure was refined as a two-component perfect inversion twin.
    Schlagwort(e): crystal structureamino acidsionization statehydrogen bondingisoleucine
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 25
    Publikationsdatum: 2015-08-23
    Beschreibung: The title compound, C20H27ClN2O3, was obtained via an original synthesis method. The central heterocyclic ring adopts a shallow envelope conformation, with the N atom bearing the cyclopentane ring as the flap [deviation from the other atoms = 0.442 (2) Å]. The cyclopentane ring adopts a twisted conformation about one of the CN—C bonds: the exocyclic C—N bond adopts an equatorial orientation. The dihedral angles between the central ring (all atoms) and the pendant five- and six-membered rings are 10.3 (2) and 87.76 (14)°, respectively. In the crystal, C—H...O interactions link the molecules into [011] chains. A weak C—H...Cl interaction links the chains into (100) sheets. A mechanism for the cyclization reaction is proposed.
    Schlagwort(e): crystal structuresynthesisaziridine rearrangementC—H...O and C—H...O interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 26
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-23
    Beschreibung: In the title compound, C19H17ClN4 [systematic name: (RS)-4-(4-chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butyronitrile], which is the conazole fungicide fenbuconazole, the dihedral angles between the planes of the central benzene and the terminal chlorophenyl and triazole rings are 32.77 (5) and 32.97 (5)°, respectively. The C—C—C—C linkage between the tertiary C atom and the benzene ring has an anti orientation [torsion angle = 174.47 (12)°]. In the crystal, C—H...N hydrogen bonds and very weak C—Cl...π interactions [Cl...π = 3.7892 (9) Å] link adjacent molecules, forming two-dimensional networks lying parellel to the (101) plane. The planes are linked by weak π–π interactions [centroid–centroid separation = 3.8597 (9) Å], resulting in a three-dimensional architecture.
    Schlagwort(e): crystal structurefungicidefenbuconazoleC—Cl...π interactionsπ–π interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 27
    Publikationsdatum: 2015-08-23
    Beschreibung: The reaction of 5-methyl-7-nitro-1H-indole-2-carbohydrazide with ethyl acetoacetate yielded the title molecule, C16H18N4O5, in which the indole ring is almost planar, with the greatest deviation from the mean plane being 0.006 (2) Å. The nine atoms of the indole ring are almost perpendicular to the mean plane through the ethyl acetate group, as indicated by the dihedral angle of 87.02 (4)° between them. In the crystal, centrosymmetric supramolecular dimers are formed via N—H...O hydrogen bonds and eight-membered amide {...HNCO}2 synthons. These are consolidated into a three-dimensional architecture by C—H...O contacts, and by π–π interactions between six-membered rings [inter-centroid distance = 3.499 (2) Å].
    Schlagwort(e): crystal structureconformationhydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 28
    Publikationsdatum: 2015-08-23
    Beschreibung: Three N-aryl-2,2,2-tribromoacetamides, namely, 2,2,2-tribromo-N-(2-fluorophenyl)acetamide, C8H5Br3FNO, (I), 2,2,2-tribromo-N-[3-(trifluoromethyl)phenyl]acetamide, C9H5Br3F3NO, (II) and 2,2,2-tribromo-N-(4-fluorophenyl)acetamide, C8H5Br3FNO, (III) were synthesized and their crystal structures were analysed. In the crystal structure of (I), C—Br...πaryl interactions connect the molecules into dimers, which in turn are connected via Br...Br contacts [3.6519 (12) Å], leading to the formation of a one-dimensional ladder-type architecture. The crystal structure of (II) features chains linked by N—H...O and C—H...O hydrogen bonds. Two such chains are interlinked to form ribbons through Br...Br [3.6589 (1) Å] and Br...F [3.0290 (1) Å] interactions. C—Br...πaryl and C—F...πaryl interactions between the ribbons extend the supramolecular architecture of (II) from one dimension to two. In (III), the molecules are connected into R22(8) dimers via pairs of C—H...F interactions and these dimers form ribbons through Br...Br [3.5253 (1) Å] contacts. The ribbons are further interlinked into columns via C—Br...O=C contacts, forming a two-dimensional architecture.
    Schlagwort(e): crystal structuresbromine...bromine contactbromine...fluorine contactN-aryl-tribromoacetamides
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 29
    Publikationsdatum: 2015-08-23
    Beschreibung: The molecular structure of the title compound, [HgCl2(C3H8N2S)2], has point group symmetry 2, with the twofold rotation axis passing through the HgII atom. The latter is coordinated by two Cl atoms and two N,N′-dimethylthiourea (Dmtu) ligands through their S atoms, defining a distorted tetrahedral coordination sphere with bond angles in the range 102.47 (4)–118.32 (4)°. Intra- and intermolecular hydrogen bonds of the type N—H...Cl with S(6) and R22(12) ring motifs are present. The intermolecular contacts make up polymeric chains extending parallel to [101].
    Schlagwort(e): crystal structuremercurydimethylthioureahydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 30
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title compound, C21H22ClNO4 [systematic name: (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(morpholin-4-yl)prop-2-en-1-one], which is the morpholine fungicide dimethomorph, the dihedral angles between the mean planes of the central chlorophenyl and the terminal benzene and morpholine (r.m.s. deviation = 0.2233 Å) rings are 71.74 (6) and 63.65 (7)°, respectively. In the crystal, molecules are linked via C—H...O hydrogen bonds and weak Cl...π interactions [3.8539 (11) Å], forming a three-dimensional structure.
    Schlagwort(e): crystal structuredimethomorphprop-2-en-1-onefungicide
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 31
    Publikationsdatum: 2015-08-16
    Beschreibung: The title compounds, C17H13NO2S, (I), C17H13NO3S, (II), and C24H17ClN2O5S·CHCl3, (III), are indole derivatives. Compounds (I) and (II) crystalize with two independent molecules in the asymmetric unit. The indole ring systems in all three structures deviate only slightly from planarity, with dihedral angles between the planes of the pyrrole and benzene rings spanning the tight range 0.20 (9)–1.65 (9)°. These indole ring systems, in turn, are almost orthogonal to the phenylsulfonyl rings [range of dihedral angles between mean planes = 77.21 (8)–89.26 (8)°]. In the three compounds, the molecular structure is stabilized by intramolecular C—H...O hydrogen bonds, generating S(6) ring motifs with the sulfone O atom. In compounds (I) and (II), the two independent molecules are linked by C—H...O hydrogen bonds and C—H...π interactions, while in compound (III), the molecules are linked by C—H...O hydrogen bonds, generating R22(22) inversion dimers.
    Schlagwort(e): crystal structurephenylsulfonylindole derivativeshydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 32
    Publikationsdatum: 2015-08-16
    Beschreibung: In the title polymeric complex, {[CoSr(C7H3NO4)2(H2O)6]·2H2O}n, the CoII ion, which is situated on a crystallographic centre of inversion, is six-coordinated by two O atoms and two N atoms from two pyridine-2,4-dicarboxylate (pydc2−) ligands and two terminal water molecules in a slightly distorted octahedral geometry, to form a trans-[Co(pydc)2(H2O)2]2− unit. The SrII ion, situated on a C2 axis, is coordinated by four O atoms from four pydc2− ligands and four water molecules. The coordination geometry of the SrII atom can be best described as a distorted dodecahedron. Each SrII ion bridges four [Co(pydc)2(H2O)2]2− units by four COO− groups of four pydc2− ligands to form a three-dimensional network structure. Two additional solvent water molecules are observed in the crystal structure and are connected to the three-dimensional coordination polymer by O—H...O hydrogen bonds. Further intra- and intermolecular O—H...O hydrogen bonds consolidate the overall structure.
    Schlagwort(e): crystal structureheterometallic complexpyridine-2,4-dicarboxylic acid heterometallic complex
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 33
    Publikationsdatum: 2015-08-16
    Beschreibung: The title compound, C15H17NO2, was synthesized from a mixture of α-himachalene (2-methylene-6,6,9-trimethylbicyclo[5.4.01,7]undec-8-ene) and β-himachalene (2,6,6,9-tetramethylbicyclo[5.4.01,7]undeca-1,8-diene), which were isolated from an oil of the Atlas cedar (Cedrus Atlantica). The naphthalene ring system makes dihedral angles of 68.6 (2) and 44.3 (2)°, respectively, with its attached isopropyl C/C/C plane and the nitro group. In the crystal, molecules held together by a C—H...O interaction, forming a chain along [\overline{1}01].
    Schlagwort(e): crystal structureessential oil of the Atlas cedarnitro-naphthaleneC—H...O interaction
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 34
    Publikationsdatum: 2015-08-16
    Beschreibung: The title compound, [PdCl2(C28H24N2)]·CH3OH, was prepared from the reaction of PdCl2(DMSO)2 (DMSO is dimethyl sulfoxide) and N,N′-bis(4-methylphenyl)-1,2-diphenylethane-1,2-diimine in methanol. The chelating diimine core of the title compound deviates slightly from planarity, with an N—C—C—N torsion angle of 5.3 (3)°. Delocalization in the diimine core is indicated by N—C and C—C bonds that are, respectively, longer and shorter than those found in related nonchelating diimines. The distorted square-planar coordination environment around the PdII atom is manifested as bond angles that are smaller and larger than 90°, and palladacycle torsion angles of −173.22 (16) and 167.06 (16)°. These deviations are attributed to the small bite angle of 79.13 (8)° of the diimine chelate. The crystal packing exhibits weak intermolecular hydrogen-bonding interactions involving aromatic H atoms, Cl atoms and intercalated methanol solvent molecules, defining layers parallel to (010).
    Schlagwort(e): crystal structurepalladium(II) dichlorido diimine complexpolymerization catalyst
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 35
    Publikationsdatum: 2015-08-16
    Beschreibung: In the title compound, C20H20N4O2·H2O, the planes of the phenoxy and phthalonitrile rings are oriented at a dihedral angle of 60.39 (5)°. The 3-(dimethylamino)propyl chain has an extended conformation and is cis with respect to the phthalonitrile ring. In the crystal, O—H...O, O—H...N and N—H...O hydrogen bonds link the molecules to form slabs parallel to (100). There are also C—H...O and C—H...N hydrogen bonds and C—H...π interactions present within the slabs. The slabs are linked by a pair of inversion-related C—H...N hydrogen bonds, involving phthalonitrile rings, forming a three-dimensional structure.
    Schlagwort(e): crystal structureamido amine derivativesphthalonitrile derivativeshydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 36
    Publikationsdatum: 2015-08-16
    Beschreibung: In the title β-thiocarbonyl compound, C16H16O3S, the adjacent methoxy and carbonyl O atoms are synperiplanar [the O—C—C—O torsion angle is 19.8 (4)°] and are separated by 2.582 (3) Å. The dihedral angle between the rings is 40.11 (16)°, and the methoxy group is coplanar with the benzene ring to which it is connected [the C—C—O—C torsion angle is 179.1 (3)°]. The most notable feature of the crystal packing is the formation of methine and methyl C—H...O(carbonyl) interactions that lead to a supramolecular chain with a zigzag topology along the c axis. Chains pack with no specific intermolecular interactions between them.
    Schlagwort(e): crystal structureC—H...O interactionsβ-thiocarbonylconformation
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 37
    Publikationsdatum: 2015-08-07
    Beschreibung: The title complex, [Fe4(C5H7O2)4(CH3O)6Cl2] or [Fe4(acac)4(μ2-OMe)4(μ3-OMe)2Cl2] (acac = acetylacetonate), crystallizes in the orthorhombic Pbca space group with one half of the molecule per asymmetric unit, the other half being completed by inversion symmetry. The core structure consists of a face-sharing double pseudo-cubane entity with two opposite corners missing. Weak C—H...Cl intermolecular interactions result in a two-dimensional layered structure parallel to the ac plane.
    Schlagwort(e): crystal structureclusteriron(III)acetylacetonateouble cubane
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 38
    Publikationsdatum: 2015-08-07
    Beschreibung: In the title methanol-solvated salt, C14H19Cl3N5O2+·Cl−·CH3OH, the triazine molecule is protonated at one of the triazine N atoms. In the crystal, the triazine cations are linked through a pair of N—H...N hydrogen bonds, with graph-set R22(8), forming an inversion dimer. The protonated N atom and the 2- and 4-amino groups of the triazine cation interact with the chloride anion through N—H...Cl hydrogen bonds, leading to the formation of a tape structure running along the b-axis direction. A short Cl...Cl contact [3.2937 (9) Å] is observed in the tape. The methanol molecule is linked to the chloride anion and the triazine cation, respectively, by an O—H...Cl hydrogen bond and a C—H...O interaction.
    Schlagwort(e): crystal structuretriazineantifolate drugantimalarialhydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 39
    Publikationsdatum: 2015-08-07
    Beschreibung: The structure of the polymeric title compound, {[Zn2(C20H11NO4)2(C3H7NO)2(CH3OH)]·C3H7NO}n, comprises carbazolylisophthalate moieties connecting dimetallic tetracarboxylate zinc secondary building units (SBUs) parallel to [100] and [010], leading to a layer-like arrangement parallel to (001). Each SBU consists of two Zn atoms in slightly distorted tetrahedral and octahedral coordination environments [Zn...Zn = 3.5953 (6) Å]. Three carboxylate groups bridge the two Zn atoms in a μ2-O:O′ mode, whereas the fourth coordinates through a single carboxylate O atom (μ1-O). The O atoms of two dimethylformamide (DMF) and one methanol molecule complete the Zn coordination spheres. The methanol ligand interacts with the noncoordinating DMF molecule via an O—H...O hydrogen bond of medium strength. Carbazoles between the layers interdigitate through weak C—H....π interactions to form a laminar solid stacked along [010]. Two kinds of C—H...π interactions are present, both with a distance of 2.64 Å, between the H atoms and the centroids, and a third C—H...π interaction, where the aromatic H atom is located above the carbazole N-atom lone pair (H...N = 2.89 Å). Several C—H...O interactions occur between the coordinating DMF molecule, the DMF solvent molecule, and ligating carboxylate O atoms.
    Schlagwort(e): crystal structurezincmetal–organic frameworklaminar solids
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 40
    Publikationsdatum: 2015-08-07
    Beschreibung: The title compound, C20H16ClNO3S, is built up from three fused rings, one five- and two six-membered rings, linked to a 3-ethoxycarbonyl group and to a 4-chlorophenyl ring. The hydropyran ring has a flattened envelope conformation, with the C atom substituted by the 4-chlorophenyl ring as the flap (displaced by 0.077 (2) Å from the plane through the other atoms). The fused three-ring system is quasi-planar (r.m.s. deviation = 0.057 Å), with the largest deviation from the mean plane being 0.106 (1) Å for the C atom substituted by the 4-chlorophenyl ring. The 4-chlorophenyl ring is approximately perpendicular to the mean plane of the fused ring system, as indicated by the dihedral angle of 77.32 (6)° between their mean planes. There is an intramolecular N—H...O hydrogen bond forming an S(6) ring motif. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(12) ring motif. There are also short intermolecular Cl...O interactions present [3.1226 (12) Å] between neighbouring molecules.
    Schlagwort(e): crystal structurethioauronesthiophenonesbenzothienopyranN—H...O hydrogen bondsinversion dimersCl...O short contact.
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 41
    Publikationsdatum: 2015-06-07
    Beschreibung: In the title compound, C13H10BrN3O2·H2O, the conformation about the azomethine double bond is E. The molecule exists in the amido form with a C=O bond length of 1.229 (2) Å. There is an intramolecular O—H...N hydrogen bond forming an S(6) ring motif. The whole molecule is almost planar, with an r.m.s. deviation of 0.021 Å for all non-H atoms, and the dihedral angle between the planes of the pyridine and benzene rings is 0.74 (12)°. In the crystal, the water molecule of crystallization links the organic molecules via Ow—H...O, Ow—H...N and N—H...Ow hydrogen bonds and short C—H...Ow contacts, forming sheets lying parallel to (100). Within the sheets there is a weak π–π interaction involving the pyridine and benzene rings [centroid-to-centroid distance = 3.8473 (15) Å]. The sheets are linked via C—H...Br interactions, forming a three-dimensional network.
    Schlagwort(e): crystal structurearoylhydrazonecarbohydrazidenicotinohydrazidehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 42
    Publikationsdatum: 2015-06-07
    Beschreibung: In the crystal of the title co-crystalline adduct, C8H16N4·C8H9ClO, (I), prepared by solid-state reaction, the molecules are linked by intermolecular O—H...N hydrogen bonds, forming a D motif. The azaadamantane structure in (I) is slightly distorted, with N—CH2—CH2—N torsion angles of 10.4 (3) and −9.0 (3)°. These values differ slightly from the corresponding torsion angles in the free aminal cage (0.0°) and in related co-crystalline adducts, which are not far from a planar geometry and consistent with a D2d molecular symmetry in the tetraazatricyclo structure. The structures also differ in that there is a slight elongation of the N—C bond lengths about the N atom that accepts the hydrogen bond in (I) compared with the other N—C bond lengths. In the crystal, the two molecules are not only linked by a classical O—H...N hydrogen bond but are further connected by weak C—H...π interactions, forming a two-dimensional supramolecular network parallel to the bc plane.
    Schlagwort(e): crystal structureco-crystalline adductsTATDhydrogen bondingC—H...π interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 43
    Publikationsdatum: 2015-06-07
    Beschreibung: The asymmetric unit of the title compound, C14H24N2O5S, contains two independent molecules (A and B). In each molecule, the isothiazolidin-3-one ring adopts an envelope conformation with the methylene C atom as the flap. In the crystal, the A molecules are linked to one another by N—H...O hydrogen bonds, forming columns along [010]. The B molecules are also linked to one another by N—H...O hydrogen bonds, forming columns along the same direction, i.e. [010]. Within the individual columns, there are also C—H...S and C—H...O hydrogen bonds present. The columns of A and B molecules are linked by C—H...O hydrogen bonds, forming sheets parallel to (10-1). The absolute structure was determined by resonant scattering [Flack parameter = 0.00 (3)].
    Schlagwort(e): crystal structureisothiazolidine-3-one derivativeoxidized PTP1Bsulfenyl amidehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 44
    Publikationsdatum: 2015-06-07
    Beschreibung: The title compounds, C13H8ClN3O6, (I), and C13H9N3O6, (II), differ in the orientation of the two aromatic rings. In (I), they are essentially coplanar, making a dihedral angle of 8.2 (1)°, while in (II), they are inclined to one another by 76.2 (1)°. The two nitro groups are essentially coplanar with the attached benzene rings, as indicated by the dihedral angles of 1.4 (2) and 2.3 (2)° in (I), and 4.96 (18) and 5.4 (2)° in (II). The carbamate group is twisted slightly from the attached benzene ring, with a C—N—C—O torsion angle of −170.17 (15)° for (I) and 168.91 (13)° for (II). In the crystals of of both compounds, molecules are linked via N—H...O hydrogen bonds, forming chains propagating along [010]. In (I), C—H...O hydrogen bonds also link molecules within the chains. The crystal packing in (I) also features a very weak π–π interaction [centroid–centroid distance = 3.7519 (9) Å].
    Schlagwort(e): crystal structurecarbamate3,5-dinitrophenylcarbamatehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 45
    Publikationsdatum: 2015-08-07
    Beschreibung: The dinuclear title complex, [Co2(C5H7O2)4(μ-OH)2] or [Co(acac)2(μ-OH)]2, where acac is acetylacetonate, is centrosymmetric with half of the molecule per asymmetric unit. The molecular structure is a dimer of octahedrally coordinated CoIII atoms with four O atoms from two chelating acac ligands and two O atoms from bridging hydroxide ligands. The crystal packing features weak C—H...O interactions between neighboring molecules, leading to the formation of chains normal to the ac plane. The hydroxide H atoms are not involved in hydrogen bonding because of the bulky acac ligands. This is the first crystal structure reported of a dimeric transition metal bis-acac complex with OH− as the bridging group.
    Schlagwort(e): crystal structurecobalt(III)acac ligandbridging hydroxide ligand
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 46
    Publikationsdatum: 2015-08-07
    Beschreibung: In the title compound, [Co(C25H30N4O4)2](ClO4)3·CH3OH·H2O, the metal atom is coordinated by two tridentate crown ether terpyridine ligands, forming a distorted CoN6 octahedron. The three pyridine rings in each crown–terpyridine ligand are approximately coplanar [maximum deviations = 0.088 (12) and 0.102 (15) Å] and the mean planes through the three pyridine rings are perpendicular to each other, making a dihedral angle of 89.95 (17)°. An intramolecular C—H...π interaction is observed between the two terpyridine ligands. In the crystal, O—H...O and C—H...O hydrogen bonds, a π–π stacking interaction [centroid–centroid distance = 3.923 (7) Å] and a C—H...π interaction connect the complex cation, the perchlorate anions and the two types of solvent molecules, forming a three-dimensional network.
    Schlagwort(e): crystal structureterpyridinecrown etherhydrogen bondingC—H...π interactionsπ–π stacking interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 47
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-07
    Beschreibung: The title compound, C9H10O3, is a bioactive secondary metabolite, isolated from the endophytic fungus Nodulisporium sp. The compound exhibits an intramolecular O—H...O hydrogen bond between the phenolic H atom and the carbonyl O atom of the adjacent acetyl group. In the crystal, molecules are linked by hydrogen bonds involving the 4-phenolic H atom and a symmetry-related carbonyl O atom of a neighboring molecule, resulting in extended supramolecular chains along the a-axis direction. Aromatic π–π stacking interactions between the nearly parallel benzene rings of adjacent chains [centroid–centroid distance = 3.7478 (8) Å] further stabilize the three-dimensional supramolecular framework.
    Schlagwort(e): crystal structure1-(2,4-dihydroxy-6-methylphenyl)ethanonebioactive secondary metabolitehydrogen bondingπ–π stacking
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 48
    Publikationsdatum: 2015-08-07
    Beschreibung: The title compound, C34H37N, is a pyrene derivative in which the pyrene ring system is linked to an ethylcyclohexane unit which, in turn, carries a [4-(dimethylamino)phenyl]ethyl substituent in the para position. The central cyclohexane ring has a chair conformation, with the exocyclic C—C bonds in equatorial orientations. The benzene ring is inclined to the mean plane of the pyrene ring system [maximum deviation = 0.038 (4) Å] by 14.84 (15)°. In the crystal, molecules are linked by C—H...π interactions, forming chains propagating along [010]. The crystal was refined as a non-merohedral twin [domain ratio = 0.9989 (4):0.0011 (4)].
    Schlagwort(e): crystal structurepyrenedonor acceptorelectron transferC—H...π interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 49
    Publikationsdatum: 2015-08-07
    Beschreibung: The address of one of the authors in the paper by Subhadramma et al. [Acta Cryst. (2015), E71, o455–o456] is corrected.
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 50
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-07
    Beschreibung: In the title compound, C15H10ClFO2S, the dihedral angle between the mean planes of the benzofuran ring [r.m.s. deviation = 0.007 (1) Å] and the 2-fluorophenyl ring is 32.53 (5)°. In the crystal, molecules related by inversion are paired into dimers via two different C—H...O hydrogen bonds. Further, Cl...O halogen bonds [3.114 (1) Å], and F...π [F-to-furan-centroid distance = 3.109 (1) Å] and S...F [3.1984 (9) Å] interactions link these into a three-dimensional network.
    Schlagwort(e): crystal structurebenzofuran2-fluorophenylC—H...O hydrogen bondsF...π and S...F contacts
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 51
    Publikationsdatum: 2015-08-07
    Beschreibung: In the title compound, C17H19NO2S2, the 2H-chromene ring system is nearly planar, with a maximum deviation of 0.0383 (28) Å, and the piperidine ring adopts a chair conformation. The 2H-chromene ring makes dihedral angles of 32.89 (16) and 67.33 (8)°, respectively, with the mean planes of the piperidine ring and the carbodithioate group. In the crystal, C—H...O and weak C—H...S hydrogen bonds link the molecules into chains along [001]. The crystal structure also features C—H...π and π–π interactions, with a centroid–centroid distance of 3.7097 (17) Å.
    Schlagwort(e): crystal structure2H-chromenehydrogen bondingC—H...π interactionsπ–π interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 52
    Publikationsdatum: 2015-08-07
    Beschreibung: The asymmetric unit of the title compound, C15H23NO5, contains two independent molecules. Phaeosphaeride A contains two primary sections, an alkyl chain consisting of five C atoms and a cyclic system consisting of fused five- and six-membered rings with attached substituents. In the crystal, the molecules form layered structures. Nearly planar sheets, parallel to the (001) plane, form bilayers of two-dimensional hydrogen-bonded networks with the hydroxy groups located on the interior of the bilayer sheets. The network is constructed primarily of four O—H...O hydrogen bonds, which form a zigzag pattern in the (001) plane. The butyl chains interdigitate with the butyl chains on adjacent sheets. The crystal was twinned by a twofold rotation about the c axis, with refined major–minor occupancy fractions of 0.718 (6):0.282 (6).
    Schlagwort(e): crystal structurenatural phaeosphaeride A
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 53
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-07
    Beschreibung: The title compound (systematic name: 1-{[2-(cyclopropylcarbonyl)anilino]sulfonyl}-3-(4,6-dimethoxypyrimidin-2-yl)urea), C17H19N5O6S, is a pyrimidinylsulfonylurea herbicide. The dihedral angles between the mean planes of the central benzene ring and the cyclopropyl and pyrimidinyl rings are 75.32 (9) and 88.79 (4)°, respectively. The C atoms of the methoxy groups lie almost in the plane of the pyrimidine ring [deviations = 0.043 (2) and 0.028 (2) Å] and intramolecular N—H...N, N—H...O and C—H...O hydrogen bonds all close S(6) rings. In the crystal, N—H...O and C—H...O hydrogen bonds and weak π–π interactions [centroid–centroid distances = 3.6175 (9) and 3.7068 (9) Å] link adjacent molecules, forming a three-dimensional network.
    Schlagwort(e): crystal structurehydrogen bondingπ–π interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 54
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-07
    Beschreibung: The title compound (systematic name: N,N-diethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamide), C16H22N4O3S, is a triazole herbicide. The dihedral angle between the planes of the triazole and benzene ring planes is 88.14 (10)°. In the crystal, C—H...O hydrogen bonds and weak C—H...π interactions link adjacent molecules, forming one-dimensional chains along the a axis.
    Schlagwort(e): crystal structurecafenstroletriazoleherbicide,
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 55
    Publikationsdatum: 2015-08-13
    Beschreibung: We report the structural characterization of [6′,6′′-bis(pyridin-2-yl)-2,2′:4′,4′′:2′′,2′′′-quaterpyridine](2,2′-bipyridine)chloridoruthenium(II) hexafluoridophosphate, [RuCl(C10H8N2)(C30H20N6)]PF6, which contains the bidentate ligand 2,2′-bipyridine (bpy) and the tridendate ligand 6′,6′′-bis(pyridin-2-yl)-2,2′:4′,4′′:2′′,2′′′-quaterpyridine (tpy–tpy). The [RuCl(bpy)(tpy–tpy)]+ monocation has a distorted octahedral geometry at the central RuII ion due to the restricted bite angle [159.32 (16)°] of the tridendate ligand. The Ru-bound tpy and bpy moieties are nearly planar and essentially perpendicular to each other with a dihedral angle of 89.78 (11)° between the least-squares planes. The lengths of the two Ru—N bonds for bpy are 2.028 (4) and 2.075 (4) Å, with the shorter bond being opposite to Ru—Cl. For tpy–tpy, the mean Ru—N distance involving the outer N atoms trans to each other is 2.053 (8) Å, whereas the length of the much shorter bond involving the central N atom is 1.936 (4) Å. The Ru—Cl distance is 2.3982 (16) Å. The free uncoordinated moiety of tpy–tpy adopts a trans,trans conformation about the interannular C—C bonds, with adjacent pyridyl rings being only approximately coplanar. The crystal packing shows significant π–π stacking interactions based on tpy–tpy. The crystal structure reported here is the first for a tpy–tpy complex of ruthenium.
    Schlagwort(e): crystal structureπ–π stackingterpyridineruthenium catalysts
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 56
    Publikationsdatum: 2015-08-13
    Beschreibung: In the title compound, [Zn(C8H5N5O3)(C12H8N2)(H2O)]·3H2O, a tridentate 2-amino-7-methyl-4-oxidopteridine-6-carboxylate ligand, a bidentate ancillary 1,10-phenanthroline (phen) ligand and a water molecule complete a distorted octahedral coordination geometry around the ZnII atom. The pterin ligand forms two chelate rings. The phen and pterin ring systems are nearly perpendicular [dihedral angle = 85.16 (5)°]. Classical N—H...O, O—H...N and O—H...O hydrogen bonds and weak C—H...O hydrogen bonds link the complex molecules and lattice water molecules into a three-dimensional network. π–π stacking contacts are observed as well, with centroid-to-centroid distances of 3.5679 (14), 3.7004 (14), 3.6641 (15), 3.6974 (13) and 3.3412 (12) Å.
    Schlagwort(e): crystal structurephenanthrolinezinc complexhydrogen bondingpteridineπ–π stacking
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 57
    Publikationsdatum: 2015-08-13
    Beschreibung: The title compound, KNa[CoIII(OH)7{Mo6O17}]·8H2O, was obtained by the ion-exchange technique from K3[Co(μ3-OH)6Mo6O18]·7H2O. Six μ3-O atoms and one O atom of the bridging μ2-O atom are protonated. This novel polyanion protonated by an extra H atom is an unexpected polyanion species among the B-series Anderson-type polyoxidometalates (POMs), [Xn+(μ3-OH)6Mo6O18](6–n)–] (X = heteroatom). The extra H atom (seventh H atom) in the polyanion does not lie on a crystallographic centre of symmetry, but is located at the mid-point between two μ2-O atoms of adjacent polyanions, and forms a very short hydrogen bond [2.430 (5) Å]. The present structure is considered as particularly significant in understanding noncentrosymmetric strong hydrogen bonding.
    Schlagwort(e): crystal structurenovel protonated B series Anderson-type polyanionhexamolybdocobaltate(III)noncentrosymmetric strong hydrogen bond
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 58
    Publikationsdatum: 2015-08-13
    Beschreibung: The title compound, [Re6Se8{O3SC6H4(CH3)}{P(C2H5)3}5](CH3C6H4SO3)·2CH2Cl2, contains the face-capped hexanuclear [Re6(μ3-Se)8]2+ cluster core. The [Re6Se8]2+ cluster core displays a non-crystallographic center of symmetry and is bonded through the ReIII atoms to five triethylphosphane ligands and one p-toluenesulfonate ligand. One p-toluenesulfonate counter-ion and two dichloromethane solvent molecules are also present in the asymmetric unit. One of the ethyl chains of one triethylphosphane ligand and one of the CH2Cl2 solvent molecules are disordered over two sets of sites (occupancy ratios 0.65:0.35 and 0.5:0.5, respectively). The Re—O(sulfonate) bond length of 2.123 (5) Å is similar to other Re—O bond lengths of hexanuclear rhenium chalcogenide clusters containing other O-donor ligands such as dimethyl sulfoxide (DMSO), dimethylformamide (DMF) and hydroxide.
    Schlagwort(e): crystal structurerhenium complex[Re6(μ3-Se)8]2+ cluster coretosylate
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 59
    Publikationsdatum: 2015-08-13
    Beschreibung: The absolute configuration of the title compound, C10H16O4, determined as 3aS,4S,5R,7aR on the basis of the synthetic pathway, was confirmed by X-ray diffraction. The molecule contains a five- and a six-membered ring that adopt twisted and envelope conformations, respectively. The dihedral angle between the mean planes of the rings is 76.80 (11)° as a result of their cis-fusion. In the crystal, molecules are linked by two pairs of O—H...O hydrogen bonds, forming chains along [010]. These chains are further connected by weaker C—H...O interactions along [100], creating (001) sheets that interact only by weak van der Waals forces.
    Schlagwort(e): crystal structureepoxycyclohexenonesabsolute configurationchiral crystalchemoenzymatic strategy
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 60
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-13
    Beschreibung: The title compound, C3H2N4O4, forms crystals with two molecules in the asymmetric unit which are conformationally similar. With the exception of the O atoms of the nitro groups, the molecules are essentially planar. In the crystal, adjacent molecules are associated by N—H...N hydrogen bonds involving the imidazole N—H donors and N-atom acceptors of the unsaturated nitrogen of neighboring rings, forming layers parallel to (010).
    Schlagwort(e): crystal structure4,5-dinitro-1H-imidazolehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 61
    Publikationsdatum: 2015-08-13
    Beschreibung: The asymmetric unit of the title compound, 2[Zn(C32H16N8)(C7H9N)]·3C7H9N, comprises two independent complex molecules and three benzylamine solvent molecules. Each complex molecule features a pentacoordinated Zn2+ ion within a square-pyramidal geometry, whereby the N5 donor set is defined by four atoms of the phthalocyaninate dianion (PC) and an N-bound benzylamine molecule; it is the relative orientations of the latter that differentiate between the independent complex molecules. The uncoordinated benzylamine molecules display different conformations in the structure, with syn-Car—Car—Cm—N (ar = aromatic, m = methylene) torsion angles spanning the range −28.7 (10) to 35.1 (14)°. In the crystal, N—H...N and N—H...π interactions lead to supramolecular layers in the ab plane. The layers have a zigzag topology, have the coordinating and non-coordinating benzylamine molecules directed to the inside, and present the essentially flat PC resides to the outside. This arrangement enables adjacent layers to associate via π–π interactions [inter-centroid distance between pyrrolyl and fused-benzene rings = 3.593 (2) Å] so that a three-dimensional architecture is formed.
    Schlagwort(e): crystal structurezinc phthalocyaninato complexco-crystalhydrogen bondingconformation
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 62
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-08-13
    Beschreibung: The title molecular salt, C8H12N+·C7H5O3− arose from the proton-transfer reaction between 2,5-xylidine and salicylic acid. In the anion, the dihedral angle between the planes of the aromatic ring and the –CO2− group is 11.08 (8)°; this near planarity is consolidated by an intramolecular O—H...O hydrogen bond. In the crystal, the components are connected by N—H...O hydrogen bonds, with all three O atoms in the anion acting as acceptors; the result is a [100] chain. The structure also features weak C—H...O bonds and aromatic π–π stacking [centroid-to-centroid distance = 3.7416 (10) Å] interactions, which lead to a three-dimensional network.
    Schlagwort(e): crystal structurehydrogen bondingaromatic π–π stacking interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 63
    Publikationsdatum: 2015-08-16
    Beschreibung: The title compound, [Pd(C11H8N)(C6H10NS2)], crystallizes with three similar and discrete molecules in the asymmetric unit. The CNS2 donor set defines a distorted square-planar geometry around the PdII atom, with very small deviations from planarity. The bidentate nature of the ligands gives fairly large deviations from the ideal 90° angles; the C—Pd—N angles are all around 81° and the S—Pd—S angles are around 75°. Molecules pack via dispersion interactions.
    Schlagwort(e): crystal structurepalladiumphenylpyridinedithiocarbamate
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 64
    Publikationsdatum: 2015-08-16
    Beschreibung: In the title compound, C11H12N2O2·C4H4O4·H2O, the l-tryptophan molecule crystallized as a zwitterion, together with a neutral fumaric acid molecule and a water solvent molecule. In the crystal, the three components are linked by a series of N—H...O, O—H...O and C—H...O hydrogen bonds, forming slabs lying parallel to (001). The slabs are connected by O—H...O hydrogen bonds, involving inversion-related fumaric acid groups, leading to the formation of a three-dimensional structure.
    Schlagwort(e): crystal structurel-tryptophanfumaric acidhydrogen bondingthree-dimensional structure
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 65
    Publikationsdatum: 2015-08-16
    Beschreibung: In the title compound, C24H17NO2, the carbonyl O atom of the benzoyl group is cis with respect to the furanyl O atom, and the associated O—C—C—O torsion angle is 4.62 (19)°. The puckering of the dihydrofuran ring is close to twisted (4T5), with parameters Q = 0.1856 (16) Å and φ = 313.5 (5)°. Molecules are interconnected via a C—H...N and a C—H...O hydrogen bond, leading to layers parallel to the (200) plane and characterized by R44(28) and R44(36) graph-set motifs. The furan O atom does not participate in intermolecular hydrogen bonding. The crystal lattice encompasses a solvent-accessible void of 24.7 (8) Å3.
    Schlagwort(e): crystal structurefurancarbonitrilehydrogen bond
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 66
    Publikationsdatum: 2015-08-27
    Beschreibung: The title complex, [AuCl(C18H16N5S)]Cl·1.5H2O, may be considered as a gold(I) compound with the corresponding metal site coordinated by a thiosemicarbazone ligand through the S atom. The ligand adopts an E conformation and the gold(I) atom displays the expected linear geometry with a Cl atom also bonded to the metal ion [Cl—Au—S = 174.23 (5)°]. One of the pyridyl rings is protonated, giving the gold complex an overall positive charge. Two solvent water molecules, one of which is located on a twofold rotation axis, and a non-coordinating chloride ion complete the structural assembly. The molecular structure is stabilized by intramolecular and intermolecular N—H...Cl, N—H...N, O—H...Cl and O—H...O hydrogen bonding.
    Schlagwort(e): crystal structuregold(I) complexthiosemicarbazonehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 67
    Publikationsdatum: 2015-08-27
    Beschreibung: The title compound, [FeCl2(C14H30N4)]PF6, contains Fe3+ coordinated by the four nitrogen atoms of an ethylene cross-bridged cyclam macrocycle and two cis chloride ligands in a distorted octahedral environment. In contrast to other similar compounds this is a monomer. Intermolecular C—H...Cl interactions exist in the structure between the complex ions. Comparison with the mononuclear Fe2+ complex of the same ligand shows that the smaller Fe3+ ion is more fully engulfed by the cavity of the bicyclic ligand. Comparison with the μ-oxido dinuclear complex of an unsubstituted ligand of the same size demonstrates that the methyl groups of 4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane prevent dimerization upon oxidation.
    Schlagwort(e): crystal structuremacrocyclecross bridgeironcylam
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 68
    Publikationsdatum: 2015-08-27
    Beschreibung: The title compound, [CrCu(C5H11NO2)(C5H12NO2)(NCS)2(H2O)] or [Cr(μ-mdea)Cu(μ-Hmdea)(NCS)2H2O], (where mdeaH2 is N-methylethanolamine, C5H13NO2) is formed as a neutral heterometal CuII/CrIII complex. The molecular structure of the complex is based on a binuclear {CuCr(μ-O)2} core. The coordination environment of each metal atom involves the N,O,O atoms of the tridentate ligand, one bridging O atom of the ligand and the N atom of the thiocyanato ligands. The CuII ion adopts a distorted square-pyramidal coordination while the CrIII ion has a distorted octahedral coordination geometry completed by the aqua ligand. In the crystal, the binuclear complexes are linked via two pairs of O—H...O hydrogen bonds to form inversion dimers, which are arranged in columns parallel to the a axis. In the μ-mdea ligand two –CH2 groups and the methyl group were refined as disordered over two sets of sites with equal occupancies. The structure was refined as a two-component twin with a twin scale factor of 0.242 (1).
    Schlagwort(e): crystal structureN-methyldiethanolamineheterometal CuII/CrIII complex
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 69
    Publikationsdatum: 2015-08-27
    Beschreibung: The reaction of cuprous bromide with a mixture of 1,1-bis(diphenylphosphanyl)methane (dppm: C25H22P2) and N-allylthiourea (ATU: C4H8N2S) in acetonitrile yielded the title solvated dinuclear complex, [Cu2Br2(C4H8N2S)(C25H22P2)2]·2C2H3N or [Cu2Br2(ATU)(dppm)2]·2CH3CN. Both Cu+ ions adopt distorted tetrahedral geometries, being coordinated by one terminal Br atom, one μ2-S atom of the bridging ATU ligand and two P atoms of the bridging dppm ligands. Within the complex, intramolecular C—H...S, C—H...π, N—H...Br and π–π stacking interactions are observed. In the crystal, the components are linked by N—H...Br and C—H...N hydrogen bonds and weak π–π stacking interactions, generating chains propagating in the [100] direction.
    Schlagwort(e): crystal structurecopper(I) complexdiphenylphosphinomethaneN′-allylthioureahydrogen bondingC—H...π interactionsπ–π stacking interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 70
    Publikationsdatum: 2015-08-27
    Beschreibung: The title compound, C13H10N2O7S, was synthesized via a nucleophilic substitution reaction between 2,4-dinitrophenol and p-toluenesulfonyl chloride. This crystal structure is a polymorph of CSD entry WUVYUH [Vembu et al. (2003). Acta Cryst, E59, o378–380]. The aromatic substituents on the sulfonate group are oriented gauche to one another with a C—O—S—C torsion angle of −62.0 (3)°. The supramolecular features that contribute to the crystal stability are offset π–π [centroid–centroid distance = 3.729 (2) Å] and multiple C—H...O interactions.
    Schlagwort(e): crystal structurearyl sulfonateπ–π interactionsC—H...O interactionsp-toluenesulfonyl chloride
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 71
    Publikationsdatum: 2015-08-27
    Beschreibung: The structures of six chalcones containing 5-halogenothiophen-2-yl substituents are reported: (2E)-1-(5-chlorothiophen-2-yl)-3-(4-ethylphenyl)prop-2-en-1-one, C15H13ClOS, (I), and (2E)-1-(5-bromothiophen-2-yl)-3-(4-ethylphenyl)prop-2-en-1-one, C15H13BrOS, (II), are isostructural in space group P-1, while (2E)-1-(5-chlorothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one, C15H13ClO2S, (III), and (2E)-1-(5-bromothiophen-2-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one C15H13BrO2S, (IV), are isostructural in space group P21/c. There are no hydrogen bonds of any kind in the structures of compounds (I) and (II), but in the structures of compounds (III) and (IV), the molecules are linked into C(7) chains by means of C—H...O hydrogen bonds. In the structure of (2E)-3-(4-bromophenyl)-1-(5-chlorothiophen-2-yl)prop-2-en-1-one, C13H8BrClOS, (V), there are again no hydrogen bonds nor π–π stacking interactions but in that of (2E)-1-(5-bromothiophen-2-yl)-3-(3-methoxyphenyl)prop-2-en-1-one, C14H11BrO2S, (VI), the molecules are linked into C(5) chains by C—H...O hydrogen bonds. In each of compounds (I)–(VI), the molecular skeletons are close to planarity, and there are short halogen...halogen contacts in the structures of compounds (II) and (V) and a short Br...O contact in the structure of compound (VI). Comparisons are made with the structures of some similar compounds.
    Schlagwort(e): crystal structurechalconeshalogenothiophenshydrogen bondinghalogen...halogen interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 72
    Publikationsdatum: 2015-08-27
    Beschreibung: The title compound, [CoFe(C5H5)(C16H14N2O2)(C11H9N2O)], was prepared as an air-stable red–brown solid by mixing equimolar amounts of {2,2′-[ethane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}cobalt(II) and N-ferrocenylisonicotinamide in dry dichloromethane under nitrogen and was characterized by ESI–MS, IR, and single-crystal X-ray diffraction. The structure at 100 K has triclinic (P-1) symmetry and indicates that the complex crystallizes as a mixture of λ and δ conformers. It exhibits the expected square pyramidal geometry about Co, and forms hydrogen-bonded dimers through amide N—H groups and phenolate O atoms on an adjacent molecule. The involvement of only half of the salen ring structure in hydrogen-bonding interactions results in slight folding of the salen ring away from the pyridine coordination site in the δ conformer with an inter-salicylidene fold angle of 9.9 (7)°. In contrast, the λ conformer is nearly planar. The dimers pack into an open structure containing channels filled with highly disordered solvent molecules. These solvent molecules' contributions to the intensity data were removed with the SQUEEZE procedure [Spek (2015). Acta Cryst. C71, 9–18] available in PLATON.
    Schlagwort(e): crystal structuresalen complexpyridine ligandferrocenebimetallichydrogen-bonded dimer
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 73
    Publikationsdatum: 2015-08-27
    Beschreibung: In the title compound, C23H19NO2, an oxazine Mannich base derivative, the oxazine ring has a half-chair conformation. The 2-hydroxynaphthalen-1-yl substituent is placed in an axial position. There is an intramolecular O—H...N hydrogen bond, forming an S(6) graph-set motif. In the crystal, molecules are connected by a pair of C—H...π interactions into an inversion dimer, which is reinforced by another pair of weak C—H...π interactions. The dimers are linked by a π–π interaction [centroid-centroid distance = 3.6268 (17) Å], consolidating a column along the a axis. Furthermore, the columns interact with each other by a weak C—H...π interaction, generating a three-dimensional network.
    Schlagwort(e): crystal structurepolynaphthoxazine materialsoxazineintramolecular hydrogen bondC—H...π interactionsπ–π interaction
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 74
    Publikationsdatum: 2015-08-27
    Beschreibung: In the acridinedione moiety of the title compound, C32H37NO4, the central dihydropyridine ring adopts a flattened-boat conformation, with the N atom and the methine C atom displaced from the mean plane of the other four atoms by 0.0513 (14) and 0.1828 (18) Å, respectively. The two cyclohexenone rings adopt envelope conformations, with the tetrasubsituted C atoms as the flap atoms. The 3,4-dimethoxybenzene and benzyl rings are almost normal to the dihydropyridine mean plane, with dihedral angles of 89.47 (9) and 82.90 (11)°, respectively. In the crystal, molecules are linked via a pair of C—H...O hydrogen bonds, forming inversion dimers, which are, in turn, linked by C—H...O hydrogen bonds, forming slabs lying parallel to (001).
    Schlagwort(e): crystal structuredimedonebenzylamineacridinedione
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 75
    Publikationsdatum: 2015-08-27
    Beschreibung: The asymmetric unit of the title compound, [Ni(H2O)6](C11H8NO8S)2·2H2O, features a half-hexaaquanickel(II) complex cation with the NiII ion on an inversion center, one deprotonated 5,6-dihydroxy-3-sulfoquinolin-7-yloxyacetic acid (QOH) molecule appearing in its zwitterionic form and one lattice water molecule. The sulfonate group is disordered over two positions with occupancy factors of 0.655 (5) and 0.345 (5). The hexaaquanickel(II) cation interacts through hydrogen bonding with eight QOH molecules and two water molecules. The six-membered rings of quinoline show π–π stacking [centroid-to-centroid distances of 3.679 (2) Å and 3.714 (2) Å].
    Schlagwort(e): crystal structurequinolinehydrogen bondingπ–π stackingzwitterion
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 76
    Publikationsdatum: 2015-08-27
    Beschreibung: The title compound, C15H17NO4, containing two molecules in the asymmetric unit is a polymorph of the crystal structure published by Martínez et al. [(2011). Eur. J. Org. Chem. pp. 3137-3145] which at 120 K is monoclinic with one molecule in the asymmetric unit. Both molecules in the title compound are in the trans form. In the crystal, N—H...O and O—H...O hydrogen bonds connect molecules, forming a two-dimensional network parallel to (001).
    Schlagwort(e): Schiff base2-hydroxy-1-naphthaldehydeO—H...O hydrogen bondingN—H...O hydrogen bondingcrystal structure
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 77
    Publikationsdatum: 2015-08-30
    Beschreibung: Single crystals of the title compound, the post-perovskite-type CaIrO3 [calcium iridium(IV) trioxide], have been grown from a CaCl2 flux at atmospheric pressure. The crystal structure consists of an alternate stacking of IrO6 octahedral layers and CaO8 hendecahedral layers along [010]. Chains formed by edge-sharing of IrO6 octahedra (point-group symmetry 2/m..) run along [100] and are interconnected along [001] by sharing apical O atoms to build up the IrO6 octahedral layers. Chains formed by face-sharing of CaO8 hendecahedra (point-group symmetry m2m) run along [100] and are interconnected along [001] by edge-sharing to build up the CaO8 hendecahedral layers. The IrO6 octahedral layers and CaO8 hendecahedral layers are interconnected by sharing edges. The present structure refinement using a high-power X-ray source confirms the atomic positions determined by Hirai et al. (2009) [Z. Kristallogr. 224, 345–350], who had revised our previous report [Sugahara et al. (2008). Am. Mineral. 93, 1148–1152]. However, the displacement ellipsoids of the Ir and Ca atoms based on the present refinement can be approximated as uniaxial ellipsoids elongating along [100], unlike those reported by Hirai et al. (2009). This suggests that the thermal vibrations of the Ir and Ca atoms are mutually suppressed towards the Ir...Ca direction across the shared edge because of the dominant repulsion between the two atoms.
    Schlagwort(e): crystal structureredeterminationcalcium iridium(IV) trioxidepost-perovskitethermal vibration
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 78
    Publikationsdatum: 2015-08-30
    Beschreibung: The title compound, C25H31BF2N2O, is a potential boron tracedrug in boron neutron capture therapy (BNCT), in which the B atom adopts a distorted BN2F2 tetrahedral geometry: it is soluble in dimethyl sulfoxide, dimethylformamide and methanol. The pyrrolylidenemethylpyrrole triple fused ring system is almost planar (r.m.s. deviation = 0.031 Å) and subtends a dihedral angle of 47.09 (5)° with the plane of the pendant phenol ring. The phenol –OH group is blocked from forming hydrogen bonds by the adjacent bulky tert-butyl groups. In the crystal, inversion dimers linked by pairs of very weak C—H...F interactions generate R22(22) loops.
    Schlagwort(e): crystal structureboron tracedrugboron neutron capture therapy (BNCT)
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 79
    Publikationsdatum: 2015-05-31
    Beschreibung: In the title indole derivative, C20H18ClNO2, the chlorophenyl ring is almost perpendicular to the indole moiety, making a dihedral angle of 87.6 (1)°. The molecular packing is stabilized by C—H...π interactions, which form a C(9) chain motif along [10-1]. In addition, there are weak π–π interactions [centroid–centroid distance 3.851 (1) Å] between the chains, involving inversion-related chlorophenyl rings.
    Schlagwort(e): crystal structureindolemethyl methacrylateC—H...π interactionsπ–π interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 80
    Publikationsdatum: 2015-05-31
    Beschreibung: The title molecular salt, C5H12NO+·C12H8N5O9− [common name: 4-methylmorpholin-4-ium 1,3-dimethyl-5-(2,4,6-trinitrophenyl)barbiturate], possesses noticeable anticonvulsant and hypnotic activity. In the anion, the 1,3-dimethylbarbituric acid ring and the symmetrically substituted trinitrophenyl ring, linked via a C—C bond, are not coplanar but subtend an angle of 44.88 (7)°. The six-membered ring of the 4-methylmorpholin-4-ium cation has a chair conformation. In the crystal, the cation and anion are linked via an N—H...O hydrogen bond. The cation–anion units are linked by a number of C—H...O hydrogen bonds, forming a three-dimensional network.
    Schlagwort(e): crystal structureanticonvulsant activityhypnotic activitybarbituratemolecular salthydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 81
    Publikationsdatum: 2015-05-31
    Beschreibung: The title acylhydrazone derivative, C17H19N3O3S, containing an amino acid moiety and electron-donating substituents attached to both the phenyl rings, crystallized with two independent molecules (A and B) in the asymmetric unit. The molecules are bent at the S atom, with C—SO2—NH—CH2 torsion angles of −67.3 (2) and 67.7 (3)° in molecules A and B, respectively. Further, the dihedral angles between the sulfonylglycine segments and the p-toluenesulfonyl rings are 76.1 (1) and 85.8 (1)° in molecules A and B, respectively. The central hydrazone segments and the toluene rings attached to them are almost co-planar with their mean planes being inclined to one another by 5.2 (2) (molecule A) and 2.9 (2)° (molecule B). The dihedral angles between the benzene rings are 86.83 (12) (molecule A) and 74.00 (14)° (molecule B). In the crystal, the A molecules are linked by a pair of N—H...O hydrogen bonds, forming inversion dimers with an R22(8) ring motif. The dimers are linked via three N—H...O hydrogen bonds involving the B molecules, forming chains along [100] and enclosing R22(12) and R44(16) ring motifs. The chains are linked via C—H...O hydrogen bonds and a C—H...π interaction, forming sheets parallel to (010). There is a further C—H...π interaction and a slipped parallel π–π interaction [inter-centroid distance = 3.8773 (16) Å] between the sheets, leading to the formation of a three-dimensional framework.
    Schlagwort(e): crystal structurep-toluenelsulfonylglycinylarylhydrazonehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 82
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-05-31
    Beschreibung: The complete molecule of the title compound, C14H8N2, is generated by a twofold rotation axis located at the midpoint of the biphenyl C—C bond. The dihedral angle between the symmetry-related phenyl rings is 46.16 (3)°. In the crystal, molecules are linked by slipped parallel π–π interactions [centroid–centroid distance = 3.9451 (7) Å, normal distance = 3.6293 (5) Å, slippage 1.547 Å], forming columns along the b-axis direction.
    Schlagwort(e): crystal structurebiphenylπ–π contacts
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 83
    Publikationsdatum: 2015-05-31
    Beschreibung: In the title compound, C20H20O2, the exocyclic C=C double bond has an E conformation. The ethyl substituent on the cyclohexanone ring is in an axial orientation. The cyclohexanone ring adopts a screw-boat conformation, with the methylene C atom and the C atom bearing the 4-methoxybenzylidene group displaced from the other atoms by 0.812 (1) and 0.334 (1) Å, respectively. The dihedral angle between the planes of the benzene rings is 42.20 (8)°. In the crystal, no directional interactions beyond van der Waals contacts are observed.
    Schlagwort(e): crystal structurebenzylidenenaphthalenonedipolar 1,3-cycloaddition reactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 84
    Publikationsdatum: 2015-05-31
    Beschreibung: The whole molecule of the title compound, C14H14N4, is generated by twofold rotation symmetry. The twofold axis bisects the central –CH2-CH2– bond and the planes of the pyridine rings are inclined to one another by 65.60 (7)°. In the crystal, there are no significant intermolecular interactions present.
    Schlagwort(e): crystal structurepyridinecarbaldehydes1,2-diaminopyridineSchiff basechelating ligands
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 85
    Publikationsdatum: 2015-05-31
    Beschreibung: In the title compound, C14H9Br4N, the tricyclic ring system is almost planar (r.m.s. deviation for the 13 non-H atoms = 0.017 Å) and the methyl C atom deviates from the mean plane of the ring system by 1.072 (17) Å. In the crystal, Br...Br contacts [3.636 (3) and 3.660 (3) Å] slightly shorter than the van der Waals contact distance of 3.70 Å are seen.
    Schlagwort(e): crystal structurecarbazolehalogen–halogen contact
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 86
    Publikationsdatum: 2015-05-31
    Beschreibung: The asymmetric unit of the title compound, [Co(C2H6N5)2(H2O)4][Co(C7H3NO4)2]2·2H2O, features 1.5 CoII ions (one anionic complex and one half cationic complex) and one water molecule. In the cationic complex, the CoII atom is located on an inversion centre and is coordinated by two triazolium cations and four water molecules, adopting an octahedral geometry where the N atoms of the two triazolium cations occupy the axial positions and the O atoms of the four water molecules the equatorial positions. The two triazole ligands are parallel offset (with a distance of 1.38 Å between their planes). In the anionic complex, the CoII ion is six-coordinated by two N and four O atoms of the two pyridine-2,6-dicarboxylate anions, exhibiting a slightly distorted octahedral coordination geometry in which the mean plane of the two pyridine-2,6-dicarboxylate anions are almost perpendicular to each other, making a dihedral angle of 85.87 (2)°. In the crystal, molecules are linked into a three-dimensional network via C—H...O, C—H...N, O—H...O and N—H...O hydrogen bonds.
    Schlagwort(e): crystal structurepyridine-2,6-dicarboxylatetriazoliumCoII complexhydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 87
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-05-31
    Beschreibung: The title compound, C12H18N4O6S (systematic name: 4-dipropylamino-3,5-dinitrobenzenesulfonamide), is a sulfonamide with herbicidal properties marketed as oryzalin. The dihedral angles between the benzene ring and the mean planes of the nitro groups are 26.15 (11) and 54.80 (9)°. The propyl arms of the dipropylamino substituent lie on opposite sides of this ring plane. In the crystal, N—H...O and C—H...O hydrogen bonds generate a three-dimensional network.
    Schlagwort(e): crystal structureoryzalinsulfonamideherbicidal propertieshydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 88
    Publikationsdatum: 2015-05-31
    Beschreibung: Molecules of the title compound, C11H9NOS3, are built up by one thiophene and one 2-thioxathiazolidin-4-one ring which are connected by a methylene bridge. In addition, there is an allyl substituent attached to nitrogen. The two rings are almost coplanar, making a dihedral angle between them of 0.76 (11)°. The allyl group is oriented perpendicular to the mean plane through both ring systems. The crystal structure exhibits inversion dimers in which molecules are linked by pairs of C—H...O hydrogen bonds. Additional π–π interactions between neighboring thiophene and 2-thioxathiazolidin-4-one rings [intercentroid distance = 3.694 (2) Å] lead to the formation of a three-dimensional network.
    Schlagwort(e): crystal structurerhodanine derivative2-thioxathiazolidin-4-onehydrogen bondingπ–π interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 89
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-05-31
    Beschreibung: Numerous crystal structures are available for the dimeric amino acid cystine. In proteins it is formed by oxidation of the –SH thiol groups of two closely spaced cysteine residues, resulting in the formation of a familiar disulfide bridge. The title compound [systematic name: (R,R)-1,1′-dicarboxy-2,2′-(diselanediyl)diethanaminium dichloride], C6H14N2O4Se22+·2Cl−, is the first example of a small molecule structure of the biologically important analogue with a —CH2—Se—Se—CH2— bridging unit. Bond lengths and angles of seleno-l-cystine dihydrochloride and its isotypic sulfur analogue l-cystine dihydrochloride are compared.
    Schlagwort(e): crystal structurel-cystine analogueSe—Se bridgecancer therapyisotypism
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 90
    Publikationsdatum: 2015-05-31
    Beschreibung: The whole molecule of the title compound, C14H9NO6, is generated by twofold rotation symmetry; the twofold axis bisects the nitro group and the benzene ring. The nitro group is inclined to the benzene ring by 14.42 (9)°. The prop-2-yn-1-yl groups are inclined to the benzene ring by 13 (2)° and to each other by 24 (3)°; one directed above the plane of the benzene ring and the other below. In the crystal, molecules are linked via pairs of C—H...O hydrogen bonds, forming inversion dimers with an R22(18) ring motif. The dimers are linked by further C—H...O hydrogen bonds, forming sheets lying parallel to (100).
    Schlagwort(e): crystal structure5-nitroisophthalateprop-2-yn-1-yltwofold rotation symmetryC—H...O hydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 91
    Publikationsdatum: 2015-05-29
    Beschreibung: The polymeric title complex, [Ni2(CN)4(C10H8N2)]n, was obtained serendipitously under hydrothermal conditions. The asymmetric unit consists of one half of an [Ni(CN)4]2− anion with the Ni2+ cation situated on an inversion centre, and one half of an [Ni(2,2′-bpy)]2+ cation (2,2′-bpy is 2,2′-bipyridine), with the second Ni2+ cation situated on a twofold rotation axis. The two Ni2+ cations exhibit different coordination spheres. Whereas the coordination of the metal in the anion is that of a slightly distorted square defined by four C-bound cyanide ligands, the coordination in the cation is that of a distorted octahedron defined by four N-bound cyanide ligands and two N atoms from the chelating 2,2′-bpy ligand. The two different Ni2+ cations are alternately bridged by the cyanide ligands, resulting in a two-dimensional structure extending parallel to (010). Within the sheets, π–π interactions between pyridine rings of neighbouring 2,2′-bpy ligands, with a centroid-to-centroid distance of 3.687 (3) Å, are present. The crystal packing is dominated by van der Waals forces. A weak C—H...N interaction between adjacent sheets is also observed.
    Schlagwort(e): crystal structurecyanide ligandsnickel2,2′-bipyridinecoordination polymer
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 92
    Publikationsdatum: 2015-05-29
    Beschreibung: In the title complex, [Cu(C16H24N3S2)2], the CuII atom is coordinated by two azomethine N and two thiolate S atoms of the chelating Schiff base ligands, resulting in a distorted square-planar coordination environment. The S—Cu—N chelating angle is of 84.41 (5)°. The CuII atom is located on a crystallographic inversion centre, leading to a trans configuration of the N,S-chelating ligands.
    Schlagwort(e): crystal structurecopper(II) complexdithiocarbazate ligand
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 93
    Publikationsdatum: 2015-05-29
    Beschreibung: In the title compound, [Cu(C4H12P2S2)2]BF4, both diphosphine disulfide molecules bind to the CuI atom, as chelating ligands via the S atoms, forming a monovalent cation with a slightly distorted tetrahedral coordination around the CuI atom. The average Cu—S distance is 2.350 (15) Å, with small but possibly significant differences within each chelate ring. Ligand P=S distances average 1.964 (3) Å, and the P—P distances are 2.2262 (13) and 2.2166 (14) Å. The ligand chelate rings are twisted in opposite directions, with one in the λ and one in the δ configuration. Although the anisotropic displacement parameters of the F atoms of the anion are quite large compared to that of the B atom, difference Fourier syntheses indicate only one set of sites for the F atoms. In the crystal, possible C—H...F hydrogen bonds may stabilize the orientation. The B—F distances, uncorrected for libration, average 1.359 (6) Å.
    Schlagwort(e): crystal structurediphosphine disulfidecopperC—H. . F hydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 94
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-05-29
    Beschreibung: In the molecule of the title low-melting α,β-unsaturated carboxylic acid, C11H20O2, the least-squares mean line through the octyl chain forms an angle of 60.10 (13)° with the normal to plane of the acrylic acid fragment (r.m.s. deviation = 0.008 Å). In the crystal, centrosymmetrically related molecules are linked by pairs of O—H...O hydrogen bonds into dimers, forming layers parallel to the (041) plane.
    Schlagwort(e): crystal structurehydrogen bonddimerunsaturated carboxylic acid
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 95
    facet.materialart.
    Unbekannt
    International Union of Crystallography (IUC)
    Publikationsdatum: 2015-05-29
    Beschreibung: There are two molecules in the asymmetric unit of the title compound, C9H10N2OS. In one, the dihedral angle between the aromatic ring and the carbamothioyl group is 52.31 (7)° and in the other it is 36.16 (6)°. Each molecule features an intramolecular N—H...O hydrogen bond, which generates an S(6) ring and the O and S atoms have an anti disposition. In the crystal, molecules are linked by N—H...S and N—H...O hydrogen bonds, generating separate [130] and [1\overline{3}0] infinite chains. Weak C—H...O and C—H...S interactions are also observed.
    Schlagwort(e): crystal structurebenzamidethioureahydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 96
    Publikationsdatum: 2015-05-29
    Beschreibung: In the title binuclear complex, [Li2(C27H36N2)2I2], the unique LiI cation is coordinated by two iodide anions and one ylidene C atom from a 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene ligand in a distorted trigonal–planar geometry. The two symmetry-related iodide anions bridge two LiI cations, forming an inversion dimer in which the Li2I2 plane is nearly perpendicular to the imidazol-2-ylidene ring, with a dihedral angle of 85.5 (3)°. No hydrogen bonding is observed in the crystal.
    Schlagwort(e): crystal structuredinuclear lithium compleximidazol-2-ylidene ligandcatalysis
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 97
    Publikationsdatum: 2015-05-29
    Beschreibung: The complete molecule of the title compound, C22H16N2O2, is generated by a crystallographic inversion centre at the mid-point of the central N—N bond. Two intramolecular O—H...N hydrogen bonds occur.
    Schlagwort(e): crystal structureSchiff base derivativeintramolecular hydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 98
    Publikationsdatum: 2016-07-13
    Beschreibung: The asymmetric unit of the title compound, [Cd2(C12H10N2)3(C6H12NOS2)4]·4C2H3N, comprises a CdII atom, two dithiocarbamate (dtc) anions, one and a half trans-1,2-dipyridin-4-ylethylene (bpe) molecules and two acetonitrile solvent molecules. The full binuclear complex is generated by the application of a centre of inversion. The dtc ligands are chelating, one bpe molecule coordinates in a monodentate mode while the other is bidentate bridging. The resulting cis-N2S4 coordination geometry is based on an octahedron. Supramolecular layers, sustained by hydroxy-O—H...O(hydroxy) and hydroxy-O—H...N(bpe) hydrogen bonding, interpenetrate to form a three-dimensional architecture; voids in this arrangement are occupied by the acetonitrile solvent molecules. Additional intermolecular interactions falling within the specified framework have been analysed by Hirshfeld surface analysis, including π–π interactions.
    Schlagwort(e): crystal structuredithiocarbamate1,2-bis(pyridin-4-yl)etheneinterpenetrationhydrogen bondingHirshfeld surface analysis
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 99
    Publikationsdatum: 2016-07-13
    Beschreibung: In the title compound, [Fe(C48H36N4)(C4H6N2)2]ClO4·1.5C4H8O, the iron(III) metal is coordinated in a distorted octahedral geometry by four pyrrole N atoms of the porphyrin ligand in the equatorial plane and two N atoms of 2-methylimidazole ligands in the axial sites. The complex has a highly ruffled porphyrin core with mean absolute core-atom displacements Ca, Cb, Cm and Cav of 0.25 (5), 0.17 (12), 0.432 (16) and 0.25 (13) Å, respectively. One of the four phenyl groups of the porphyrin is disordered over two sets of sites with refined occupancy ratio of 0.718 (7):0.282 (7). The mean Fe—Np (Np is a porphyrin N atom) bond length [1.975 (9) Å] indicates the low-spin state of the iron atom. The two 2-methylimidazole ligands are nearly perpendicular and form a dihedral angle of 86.93 (10)°. The dihedral angles between the 2-methylimidazole ligands and the closest Fe—Np vector are 38.04 (9) and 35.00 (7)°. In the crystal, the complex cations interact with the perchlorate anions through N—H...O hydrogen bonds, forming chains running parallel to [110].
    Schlagwort(e): crystal structure2-methylimidazolemeso-tetrakis(p-tolyl)porphyrinatoiron(III)highly ruffled porphyrin corehydrogen bonding
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
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  • 100
    Publikationsdatum: 2016-07-20
    Beschreibung: In the first of the compounds reported herein, namely 6′-ferrocenyl-6a′-nitro-6′,6a′,6b′,7′,9′,11a′-hexahydro-2H-spiro[acenaphthylene-1,11′-chromeno[3′,4′:3,4]pyrrolo[1,2-c]thiazol]-2-one, [Fe(C5H5)(C29H21N2O4S)], (I), the thiazolidine ring adopts a twist conformation on the methine N—C atoms. In the second compound, viz. 6′-(4-methoxyphenyl)-6a′-nitro-6′,6a′,6b′,7′,9′,11a′-hexahydro-2H-spiro[acenaphthylene-1,11′-chromeno[3′,4′:3,4]pyrrolo[1,2-c]thiazol]-2-one, [Fe(C5H5)(C26H19N2O5S)], (II), the thiazolidine ring adopts an envelope conformation with a methine C atom as the flap. In both compounds, the pyrrolidine ring adopts a twist conformation on the thiazolidine and tetrahydropyran C atoms. The mean planes of the thiazolidine and pyrrolidine rings subtend angles of 67.30 (1) and 62.95 (7)° in (I) and (II), respectively, while the mean plane of the pyrrolidine ring makes dihedral angles of 76.53 (1) and 87.74 (7)° with the acenaphthylene ring system in (I) and (II), respectively. In both compounds, an intramolecular C—H...O hydrogen bond forms an S(7) ring motif. In the crystal of (I), molecules are linked via two different C—H...O hydrogen bonds, forming chains along [001] and [100]. In (II), they are linked through C—H...O hydrogen bonds, forming dimers with an R22(10) ring motif while C—H...π interactions link the molecules in a head-to-tail fashion, forming chains along the a-axis direction.
    Schlagwort(e): crystal structurethiazolidine derivativeferrocenylacenaphthylenechromanehydrogen bondingC—H...π interactions
    Digitale ISSN: 1600-5368
    Thema: Chemie und Pharmazie , Geologie und Paläontologie
    Standort Signatur Erwartet Verfügbarkeit
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