Information card for entry 2015452

Structure parameters

• Common name: 7-ketolithocholic acid
• Chemical name: (-)-3,7-Dioxo-5β-cholanic acid
• Formula: C24 H36 O4
• Calculated formula: C24 H36 O4
• SMILES: O=C1CC[C@]2([C@@H](C1)CC(=O)[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)O)C)C
• Title of publication: ({-})-3,7-Dioxo-5β-cholanic acid: dual hydrogen-bonding modes in a diketonic bile-acid derivative
• Authors of publication: Kikolski, Elizabeth M.; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o394 - o396
• a: 7.6177 ± 0.0001 Å
• b: 27.6911 ± 0.0004 Å
• c: 29.9256 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6312.58 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No