Information card for entry 2203903

Structure parameters

• Chemical name: (25R)-1α,2α-epoxy-3α-hydroxy-5α-spirostan-6-one
• Formula: C27 H40 O5
• Calculated formula: C27 H40 O5
• SMILES: [C@H]12[C@H]([C@H](C[C@@H]3C(=O)C[C@@H]4[C@@H]([C@@]13C)CC[C@]1([C@H]4C[C@H]3[C@@H]1[C@H](C)[C@@]1(CC[C@H](CO1)C)O3)C)O)O2
• Title of publication: (25<i>R</i>)-1α,2α-Epoxy-3α-hydroxy-5α-spirostan-6-one
• Authors of publication: Castro-Méndez, Albina; Bernès, Sylvain; Sandoval-Ramírez, Jesús
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1133 - o1134
• a: 10.9714 ± 0.0009 Å
• b: 7.7711 ± 0.0008 Å
• c: 14.3786 ± 0.0011 Å
• α: 90°
• β: 101.464 ± 0.004°
• γ: 90°
• Cell volume: 1201.46 ± 0.18 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.0678
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes