Information card for entry 2005539

Structure parameters

• Chemical name: (1R,2S)-2-Benzamido-2-methoxycarbonylcyclohexan-5-one-1-carboxylic acid
• Formula: C16 H17 N O6
• Calculated formula: C16 H17 N O6
• SMILES: N([C@@]1([C@@H](CC(=O)CC1)C(=O)O)C(=O)OC)C(=O)c1ccccc1
• Title of publication: A New Conformationally Restricted Aspartic Acid Analogue with a Cyclohexanone Skeleton
• Authors of publication: Buñuel, E.; Cativiela, C.; Díaz-de-Villegas, M. D.; Gálvez, J. A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2641 - 2644
• a: 8.707 ± 0.001 Å
• b: 9.313 ± 0.001 Å
• c: 19.869 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1611.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.0848
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No