Information card for entry 2201065

Structure parameters

• Chemical name: (25R)-23-acetyl-3-β-bromo-16-β-acetoxy-22,26-epoxy-5-α-cholest-22-en-6-one
• Formula: C31 H45 Br O5
• Calculated formula: C31 H45 Br O5
• SMILES: C[C@H]1COC(=C(C1)C(=O)C)[C@H]([C@H]1[C@@H](OC(=O)C)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)Br)C
• Title of publication: A derivative of diosgenin: (25<i>R</i>)-23-acetyl-3β-bromo-16β-acetoxy-22,26-epoxy-5α-cholest-22-en-6-one
• Authors of publication: Castro-Méndez, Albina; Sandoval-Ramírez, Jesús; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 6
• Pages of publication: o606 - o608
• a: 8.5963 ± 0.0011 Å
• b: 12.4609 ± 0.0008 Å
• c: 27.7642 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2974 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• 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: 0.1115
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes