Information card for entry 2005531

Structure parameters

• Chemical name: (±)-3-formyl-1-methyl-2-(2-phenylethyl)Cyclohex-2-enecarboxylic acid
• Formula: C17 H20 O3
• Calculated formula: C17 H18 O3
• Title of publication: (±)-3-Formyl-1-methyl-2-(2-phenylethyl)cyclohex-2-enecarboxylic Acid: an Investigation of Disorder
• Authors of publication: Ghosh, S.; Mostafa, G.; Mukherjee, M.; Pal, S.; Mukherjee, A. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2507 - 2510
• a: 10.598 ± 0.002 Å
• b: 9.184 ± 0.002 Å
• c: 16.683 ± 0.003 Å
• α: 90 ± 0.01°
• β: 108.39 ± 0.02°
• γ: 90 ± 0.01°
• Cell volume: 1540.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1535
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections: 0.4178
• Weighted residual factors for significantly intense reflections: 0.2897
• Goodness-of-fit parameter for all reflections: 1.197
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No