Information card for entry 2006660

Structure parameters

• Chemical name: (25R)-5β-hydroxy-spirost-2-en-6-one
• Formula: C27 H40 O4
• Calculated formula: C27 H40 O4
• SMILES: C1C=CC[C@]2(C(=O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@]1(CC[C@H](CO1)C)O2)C)O
• Title of publication: (25<i>R</i>)-5β-Hydroxyspirost-2-en-6-one
• Authors of publication: Angel Dago Morales; Ramón Pomés Hernández; Francisco Coll Manchado; María Teresa Hechavarría Fonseca; Graciela Punte; Gustavo Echeverría
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1705 - 1706
• a: 11.667 ± 0.002 Å
• b: 7.182 ± 0.004 Å
• c: 14.337 ± 0.003 Å
• α: 90°
• β: 97.61 ± 0.02°
• γ: 90°
• Cell volume: 1190.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2286
• Residual factor for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections: 0.3332
• Weighted residual factors for significantly intense reflections: 0.1754
• Goodness-of-fit parameter for all reflections: 0.986
• Goodness-of-fit parameter for significantly intense reflections: 0.901
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No