Information card for entry 2005366

Structure parameters

• Chemical name: (2R,3S)-3-benzamido-3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
• Formula: C18 H21 N O5
• Calculated formula: C18 H21 N O5
• SMILES: N([C@]1(C2CCC([C@H]1C(=O)O)CC2)C(=O)OC)C(=O)c1ccccc1
• Title of publication: A New Conformationally Restricted Aspartic Acid Analogue with a Bicyclo[2.2.2]octane 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: 9
• Pages of publication: 2292 - 2294
• a: 8.248 ± 0.003 Å
• b: 9.593 ± 0.003 Å
• c: 10.943 ± 0.003 Å
• α: 90°
• β: 99.48 ± 0.01°
• γ: 90°
• Cell volume: 854 ± 0.5 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: 0.0623
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.1019
• Goodness-of-fit parameter for all reflections: 1.062
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No