Information card for entry 2209624

Structure parameters

• Chemical name: (23S,25R)-3β,23-Dihydroxy-5-spirosten-3-yl acetate
• Formula: C29 H44 O5
• Calculated formula: C29 H44 O5
• SMILES: C[C@H]1CO[C@]2([C@H](C1)O)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)OC(=O)C)C
• Title of publication: (23<i>S</i>,25<i>R</i>)-3β,23-Dihydroxy-5-spirosten-3-yl acetate
• Authors of publication: Flores- Alamo, Marcos; Benitez-Montelongo, Montserrat; Moreno-Esparza, Rafael; Iglesias-Arteaga, Martin A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2805 - o2806
• a: 8.451 ± 0.0006 Å
• b: 9.398 ± 0.0011 Å
• c: 33.404 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2653 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes