Information card for entry 2219332

Structure parameters

• Chemical name: (±)-<i>trans</i>-3-Oxo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene- 10a-carboxylic acid
• Formula: C15 H16 O3
• Calculated formula: C15 H16 O3
• SMILES: O=C1CC[C@@]2([C@H](c3ccccc3CC2)C1)C(=O)O.O=C1CC[C@]2([C@@H](c3ccccc3CC2)C1)C(=O)O
• Title of publication: (±)-<i>trans</i>-3-Oxo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-10a-carboxylic acid: catemeric hydrogen bonding in a δ-keto acid
• Authors of publication: Davison, Mark; Lalancette, Roger A.; Thompson, Hugh W.; Miller, Alan J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1813
• a: 9.7172 ± 0.0004 Å
• b: 12.2735 ± 0.0006 Å
• c: 10.4867 ± 0.0005 Å
• α: 90°
• β: 102.676 ± 0.0019°
• γ: 90°
• Cell volume: 1220.2 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes