Information card for entry 2012754

Structure parameters

• Chemical name: (±)-12-Oxotricyclo[6.2.2.0^1,6^]dodecane-10-carboxylic acid
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: O=C1[C@H]2C[C@@H]3[C@](CCCC3)([C@H](C2)C(=O)O)C1.O=C1[C@@H]2C[C@H]3[C@@](CCCC3)([C@@H](C2)C(=O)O)C1
• Title of publication: (±)-12-Oxotricyclo[6.2.2.0^1,6^]dodecane-10-carboxylic acid: hydrogen bonding in a tricyclic δ-keto acid
• Authors of publication: Papadakis, Markos M.; Martins, Sonia P.; Thompson, Hugh W.; Lalancette, Roger A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o321 - o322
• a: 12.832 ± 0.004 Å
• b: 7.961 ± 0.003 Å
• c: 11.809 ± 0.004 Å
• α: 90°
• β: 99.79 ± 0.02°
• γ: 90°
• Cell volume: 1188.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.065
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes