Information card for entry 2201470

Structure parameters

• Common name: norbornane-endo-cis-2,3-dicarboxylic acid
• Chemical name: bicyclo[2.2.1]heptane-endo-cis-2,3-dicarboxylic acid
• Formula: C9 H12 O4
• Calculated formula: C9 H12 O4
• SMILES: [C@H]12[C@@H]([C@@H]([C@H](CC1)C2)C(=O)O)C(=O)O
• Title of publication: Norbornane-<i>endo</i>-<i>cis</i>-2,3-dicarboxylic acid
• Authors of publication: Batsanov, Andrei S.; Hesselink, Joanna L.; née Megson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1325 - o1327
• a: 20.737 ± 0.005 Å
• b: 9.31 ± 0.002 Å
• c: 9.003 ± 0.002 Å
• α: 90°
• β: 92.59 ± 0.01°
• γ: 90°
• Cell volume: 1736.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes