Information card for entry 2006629

Structure parameters

• Common name: cyclohexene-keto acid
• Chemical name: 4-(1-Hydroxy-1-phenylmethylene)-3-oxo-5-phenyl-5-cyclohexene carboxylic acid
• Formula: C20 H16 O4
• Calculated formula: C20 H16 O4
• SMILES: O=C1CC(C=C(\C1=C(O)/c1ccccc1)c1ccccc1)C(=O)O
• Title of publication: 4-[Hydroxy(phenyl)methylene]-5-oxo-3-phenyl-2-cyclohexenecarboxylic Acid
• Authors of publication: Mrvoš-Sermek, Draginja; Tralić-Kulenović, Vesna; Lazarević, Zvjezdana
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1709 - 1711
• a: 6.474 ± 0.001 Å
• b: 11.393 ± 0.001 Å
• c: 11.862 ± 0.003 Å
• α: 66.16 ± 0.02°
• β: 89.2 ± 0.04°
• γ: 84.92 ± 0.02°
• Cell volume: 796.9 ± 0.3 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1827
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.1434
• Weighted residual factors for significantly intense reflections: 0.0997
• Goodness-of-fit parameter for all reflections: 0.925
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No