Information card for entry 2009115

Structure parameters

• Chemical name: (±)-endo3-Benzoylbicyclo[2.2.1]heptane-endo2-carboxylic acid
• Formula: C15 H16 O3
• Calculated formula: C15 H16 O3
• SMILES: O=C([C@H]1[C@H]([C@H]2CC[C@@H]1C2)C(=O)O)c1ccccc1.O=C([C@@H]1[C@@H]([C@@H]2CC[C@H]1C2)C(=O)O)c1ccccc1
• Title of publication: (±)-3-Benzoylbicyclo[2.2.1]heptane-2-carboxylic acid: structures and hydrogen-bonding patterns of the di-<i>endo</i> and the 2-<i>endo</i>-3-<i>exo</i> isomers
• Authors of publication: Brunskill, Andrew P. J.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1905 - 1908
• a: 9.866 ± 0.002 Å
• b: 6.01 ± 0.003 Å
• c: 21.697 ± 0.005 Å
• α: 90°
• β: 99.58 ± 0.01°
• γ: 90°
• Cell volume: 1268.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.106
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No