Information card for entry 2209594

Structure parameters

• Chemical name: (+)-3,12-Dioxo-5β-cholanic acid
• Formula: C24 H36 O4
• Calculated formula: C24 H36 O4
• SMILES: O=C1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)O)C)C
• Title of publication: (+)-3,12-Dioxo-5β-cholanic acid: hydrogen bonding in a diketo bile-acid derivative
• Authors of publication: Kikolski, Elizabeth M.; Davison, Mark; Lalancette, Roger A.; Thompson, Hugh W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2641 - o2643
• a: 12.9462 ± 0.0003 Å
• b: 7.0036 ± 0.0001 Å
• c: 23.5856 ± 0.0005 Å
• α: 90°
• β: 96.163 ± 0.001°
• γ: 90°
• Cell volume: 2126.15 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes