Information card for entry 2018089

Structure parameters

• Chemical name: cholic acid‒pentan-3-one (1/1)
• Formula: C29 H50 O6
• Calculated formula: C29 H50 O6
• SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C.CCC(=O)CC
• Title of publication: The molecular conformation of pentan-3-one studied in cholic acid pentan-3-one solvate
• Authors of publication: Kalf, Irmgard; Englert, Ulli
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o206 - o208
• a: 12.5606 ± 0.0007 Å
• b: 8.0425 ± 0.0005 Å
• c: 13.9139 ± 0.0008 Å
• α: 90°
• β: 102.002 ± 0.003°
• γ: 90°
• Cell volume: 1374.84 ± 0.14 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: 0.1284
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes