Information card for entry 2010542

Structure parameters

• Chemical name: 3β-acetoxy-5α,6β-dihydroxy-bisnorcholanic acid 22\ρigtharrow16 lactone
• Formula: C24 H36 O6
• Calculated formula: C24 H36 O6
• SMILES: CC(=O)O[C@H]1CC[C@]2([C@@](C1)(O)[C@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)C(=O)O1)C)C
• Title of publication: 3β-Acetoxy-5α,6β-dihydroxybisnorcholanic acid 22→16 lactone
• Authors of publication: Novoa de Armas, Héctor; Peeters, Oswald M.; Blaton, Norbert M.; De Ranter, Camiel J.; Pomés Hernández, Ramón; Mola, José L.; Serafín Pérez, Carlos; Suárez García, Leticia; Iglesias, Martín A.; Coll Manchado, Francisco
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 78 - 79
• a: 6.398 ± 0.0004 Å
• b: 9.7142 ± 0.0005 Å
• c: 35.119 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2182.7 ± 0.3 ų
• Cell temperature: 293 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: 0.0485
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No