Information card for entry 1543146

Structure parameters

• Chemical name: (25<i>R</i>)-3β,16β-Diacetoxy-23-acetyl-22,26-epoxycholesta-5,22-diene <i>n</i>-hexane 0.8-solvate
• Formula: C37.8 H59.2 O6
• Calculated formula: C37.8 H59.2 O6
• SMILES: C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]([C@@H]1[C@H](C)C1=C(C[C@H](CO1)C)C(=O)C)OC(=O)C)C)OC(=O)C.CCCCCC
• Title of publication: (25<i>R</i>)-3β,16β-Diacetoxy-23-acetyl-22,26-epoxycholesta-5,22-diene <i>n</i>-hexane 0.8-solvate
• Authors of publication: Hernández Linares, María-Guadalupe; Carrasco-Carballo, Alan; Guerrero-Luna, Gabriel; Bernès, Sylvain; Aguirre Hernández, Gerardo
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160622
• a: 11.64797 ± 0.00017 Å
• b: 12.20869 ± 0.00017 Å
• c: 25.7274 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3658.6 ± 0.09 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 0.2 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: 0.0469
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes