Information card for entry 2006092

Structure parameters

• Chemical name: (1S,2R,3S,4R)-3-Benzamido-3-methoxycarbonylbicyclo[2.2.1]heptane-2- carboxylic acid.
• Formula: C17 H19 N O5
• Calculated formula: C17 H19 N O5
• SMILES: N([C@]1([C@@H]2CC[C@H]([C@H]1C(=O)O)C2)C(=O)OC)C(=O)c1ccccc1
• Title of publication: A Conformationally Restricted Aspartic Acid Analogue with a Norbornane Skeleton. II
• Authors of publication: Buñuel, Elena; Cativiela, Carlos; Díaz-de-Villegas, María D.; Gálvez, José A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 626 - 628
• a: 21.329 ± 0.005 Å
• b: 9.268 ± 0.005 Å
• c: 8.262 ± 0.005 Å
• α: 90 ± 0.005°
• β: 106.16 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1568.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections: 0.2488
• Weighted residual factors for significantly intense reflections: 0.1894
• Goodness-of-fit parameter for all reflections: 1.117
• Goodness-of-fit parameter for significantly intense reflections: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No