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  • International Union of Crystallography (IUC)  (21)
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  • 1
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    International Union of Crystallography (IUC)
    Publication Date: 2015-08-13
    Description: 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)°].
    Keywords: crystal structurechromonehydrogen bondinghalogen–halogen contactstacking interaction
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 2
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    International Union of Crystallography (IUC)
    Publication Date: 2015-06-28
    Description: In the title compound, C10H4BrFO3, a brominated and fluorinated 3-formylchromone derivative, all atoms are essentially coplanar (r.m.s. deviation of 0.025 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.050 (6) Å] being for a benzene-ring C atom. In the crystal, molecules are linked through stacking interactions [centroid–centroid distance between the benzene and pyran rings = 3.912 (4) Å], C—H...O hydrogen bonds and short C...O contacts [2.865 (7) Å]. Unsymmetrical halogen...halogen interactions between the bromine and fluorine atoms [Br...F = 3.116 (4) Å, C—Br...F = 151.8 (2), C—F...Br = 154.1 (4)°] are also formed, giving a meandering two-dimensional network propagating in the (041) plane. A comparison with related structures is made and the various types of weak interactions are ranked in importance.
    Keywords: crystal structurechromonehydrogen bondinghalogen interaction
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 3
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    International Union of Crystallography (IUC)
    Publication Date: 2015-06-20
    Description: In the title compound, C10H8O3 (systematic name 3-hydroxymethyl-4H-chromen-4-one), the fused-ring system is slightly puckered [dihedral angle between the rings = 3.84 (11)°]. The hydroxy O atom deviates from the heterocyclic ring by 1.422 (1) Å. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds generate R22(12) loops. The dimers are linked by aromatic π–π stacking [shortest centroid–centroid distance = 3.580 (3) Å], and C—H...O hydrogen bonds, generating a three-dimensional network.
    Keywords: crystal structurechromonehydrogen bondingπ–π stacking
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 4
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    International Union of Crystallography (IUC)
    Publication Date: 2015-07-18
    Description: In the title compound, C10H6O4, also known as 3-carboxychromone, the non-H atoms of the chromone ring are essentially coplanar (r.m.s. deviation = 0.0057 Å), with the maximum deviation from their least-squares plane [0.011 (2) Å] being for a pyran C atom. The dihedral angle between the fused ring and plane of the carboxy group is 3.06 (2)°. An intramolecular hydrogen bond is formed between the ring carbonyl O atom and the carboxy O—H atom, closing an S(6) loop. In the crystal, molecules are assembled by stacking interactions [centroid–centroid distance between the benzene and pyran rings = 3.844 (3) Å] and C—H...O hydrogen bonds, generating a three-dimensional network. Short contacts are also observed between the carboxy O and C atoms [C=O...C=O = 3.002 (3) Å].
    Keywords: crystal structurechromonehydrogen bondingstacking interaction
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 5
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    International Union of Crystallography (IUC)
    Publication Date: 2015-07-16
    Description: In the title compound, C10H5BrO3, a brominated 3-formylchromone, all atoms are essentially coplanar (r.m.s. = 0.0104 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.028 (5) Å] being for one of the benzene C atoms. In the crystal, molecules are linked through C—H...O hydrogen bonds, which are further assembled by face-to-face π–π stacking interactions [centroid–centroid distance between the pyran rings = 3.854 (4) Å]. Shorter contacts than the sum of van der Waals radii are observed between the Br and formyl O atoms [Br...O = 3.046 (4) Å, C—Br...O = 175.23 (18)° and Br...O—C = 132.6 (3)°], features that do indicate halogen bonding.
    Keywords: crystal structurechromonehydrogen bondinghalogen bondingπ–π stacking
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 6
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    International Union of Crystallography (IUC)
    Publication Date: 2015-07-09
    Description: In the title compound, C10H4Cl2O3, a dichlorinated 3-formylchromone derivative, the fused-ring system is slightly puckered [dihedral angle between the benzene and pyran rings = 3.66 (10)°]. The dihedral angle between the pyran ring and the formyl plane is 8.64 (7)°. In the crystal, molecules are linked through π–π stacking interactions [centroid–centroid distance between the benzene and pyran rings = 3.727 (2) Å], C—H...O hydrogen bonds and short C...O contacts [2.838 (4) Å]. Halogen bonds between the formyl O atoms and the Cl atoms at the 7-position [Cl...O = 2.984 (3) Å, C—Cl...O = 170.83 (12)° and Cl...O—C = 116.05 (19)°] are also formed along the a axis, resulting in helical structures constructed by C—H...O hydrogen bonds and Cl...O halogen bonds along the b axis. In addition, type II halogen–halogen contacts between the chlorine atoms at the 7- and 8-positions [Cl...Cl = 3.519 (2) Å, C–Cl...Cl = 171.24 (10)° and 88.74 (11)°] are observed.
    Keywords: crystal structureπ–π stackinghydrogen bondhalogen bondhalogen–halogen interaction
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 7
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    International Union of Crystallography (IUC)
    Publication Date: 2015-07-01
    Description: In the title compound, C11H8O3, the fused-ring system is almost planar (r.m.s. deviation = 0.020 Å), with the largest deviation from the least-squares plane [0.0462 (17) Å] being for a pyran C atom. The dihedral angle between the plane of the fused-ring system and acetyl plane is 5.149 (16)°. In the crystal, the fused rings are linked by aromatic π–π stacking interactions [centroid–centroid distance between the benzene and pyran rings = 3.643 (6) Å] and C—H...O hydrogen bonds, generating a three-dimensional network.
    Keywords: crystal structurechromonehydrogen bondπ–π stacking
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 8
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    International Union of Crystallography (IUC)
    Publication Date: 2014-06-05
    Description: In the title compound, C10H5IO3, an iodinated 3-formylchromone derivative, the non-H atoms are essentially coplanar (r.m.s. deviation = 0.0259 Å), with the largest deviation from the least-squares plane [0.056 (5) Å] being found for the formyl O atom. In the crystal, molecules are linked through I...O halogen bonds [I...O = 3.245 (4) Å, C—I...O = 165.95 (13) and C=O...I = 169.7 (4)°] along [101]. The supramolecular chains are assembled into layers via π–π stacking interactions along the b axis [shortest centroid–centroid distance between the pyran and benzene rings = 3.558 (3) Å].
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 9
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    International Union of Crystallography (IUC)
    Publication Date: 2014-06-05
    Description: In the title compound, C10H5ClO3, a chlorinated 3-formylchromone derivative, all atoms are essentially coplanar (r.m.s. deviation = 0.032 Å for the non-H atoms), with the largest deviation from the least-squares plane [0.0598 (14) Å] being for a pyran-ring C atom. In the crystal, molecules are linked through stacking interactions along the b axis [shortest centroid–centroid distance between the pyran and benzene rings = 3.566 (2) Å].
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 10
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    International Union of Crystallography (IUC)
    Publication Date: 2014-07-03
    Description: In the title compound, C10H5ClO3, a chlorinated 3-formylchromone derivative, all atoms are essentially coplanar (r.m.s. deviation = 0.0592 Å for all non-H atoms), with the largest deviation from the least-squares plane [0.1792 (19) Å] being for the chromone-ring carbonyl O atom. In the crystal, molecules are linked through C—H...O hydrogen bonds to form tetrads, which are assembled by stacking interactions [centroid–centroid distance between the pyran rings = 3.823 (3) Å] and van der Waals contacts between the Cl atoms [Cl...Cl = 3.4483 (16) Å and C—Cl...Cl = 171.73 (7)°] into a three-dimensional architecture.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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