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  • 1
    ISSN: 1573-1111
    Schlagwort(e): X-ray structure analysis ; crystalline hetermolecular complexes ; carboxylic acid hosts ; DMSO guest ; hydrogen bonding
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract The host compounds 2,2′-binaphthyl-3,3′-dicarboxylic acid (1) and 1,1′∶3′–1″-terphenyl-2′,4,4″-tricarboxylic acid (2) have been synthesized, and crystal structures of their inclusion compounds with DMSO {1a [1·DMSO(1∶1)];2a [2·DMSO (1∶2)]} have been determined from single crystal X-ray diffraction data. The crystals show monoclinic symmetry withZ=4 (P21/n for1a andP21/c for2a), with the unit cell dimensionsa=11.567(1),b=10.206(1),c=17.579(1) Å,β=100.50(1)° for1a, anda=14.910(1),b=6.732(1),c=26.084(1) Å,β=100.41(1)° for2a. The structural models were refined toR=0.032 with 3127 reflections for1a, andR=0.035 with 3175 observations for2a, collected atT=173(1) K. Both structures comprise a characteristic molecular recognition pattern for DMSO via strong (CO)O−H⋯O(=S) hydrogen bonds and possible C−H⋯O contacts, the latter ones from the guest methyl groups to the carbonyl oxygen of the host carboxyl groups. In the crystals H-bonded endless chains of alternating host and guest molecules are formed, which are held together by ordinary van der Waals' forces. Additionally, host2 binds a second DMSO molecule by a single (CO)O−H⋯O(=S) bond.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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  • 2
    ISSN: 1573-1111
    Schlagwort(e): Host synthesis ; crystalline inclusion compounds ; X-ray structure analysis ; 1,4-dioxane guest
    Quelle: Springer Online Journal Archives 1860-2000
    Thema: Chemie und Pharmazie
    Notizen: Abstract A novel host molecule, 1, suitable for crystalline lattice-type inclusion, has been synthesized, and its cocrystal formation ability has been investigated. Host 1 proved to be of potential use for organic solvent separation and retrieval, and a promising auxiliary for solidification of certain odorous substances. The crystal structures of the solvent-free host 1, and its complex with 1,4-dioxane (1 : 1), have been determined by single crystal X-ray diffraction. The structure of 1 (guest-free) is triclinic, P $${\bar 1}$$ , with a = 9.452(2), b = 10.359(3), c = 13.116(3) Å, α = 101.80(2), β = 106.53(1) and γ = 104.32(1)°. The spacious, propeller-like molecules are held together by weak van der Waals' forces. The dioxane inclusion compound is monoclinic, P21/a, with a = 15.050(1), b = 8.641(1) and c = 20.658(1) Å, and β = 94.56(1)°, and contains two crystallographically independent guest molecules, both located around symmetry centres. The molecular packing seems to be governed by C—H···O type bonds (C···O = 3.31 and 3.48 Å) from the host to the dioxane oxygens.
    Materialart: Digitale Medien
    Standort Signatur Erwartet Verfügbarkeit
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