Information card for entry 2019331

Structure parameters

• Chemical name: (1R,2R,3S,4S)-Bicyclo[2.2.1]-heptan-3-benzamido-3-carbomethoxy-2-carboxylic acid
• Formula: C17 H19 N O5
• Calculated formula: C17 H19 N O5
• SMILES: COC(=O)[C@]1(NC(=O)c2ccccc2)[C@H]2CC[C@@H]([C@H]1C(=O)O)C2
• Title of publication: A Conformationally Restricted Aspartic Acid Analogue
• Authors of publication: Buñuel, E.; Cativiela, C.; Díaz-de-Villegas, M. D.; Gálvez, J. A.
• Journal of publication: Acta Crystallographica Section C Crystal Structure Communications
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 5
• Pages of publication: 1252
• a: 8.314 ± 0.003 Å
• b: 11.505 ± 0.003 Å
• c: 8.418 ± 0.002 Å
• α: 90°
• β: 90.25 ± 0.02°
• γ: 90°
• Cell volume: 805.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.0923
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No