Information card for entry 2221828

Structure parameters

• Chemical name: (20<i>R</i>,24<i>R</i>,25<i>S</i>)-3α,7α,12α,27-Tetraacetoxy-24,26-epoxy- 5β-cholestane
• Formula: C35 H54 O9
• Calculated formula: C35 H54 O9
• SMILES: O([C@H]1C[C@@H]2[C@](CC1)([C@@H]1[C@@H]([C@H](OC(=O)C)C2)[C@H]2[C@@]([C@@H](OC(=O)C)C1)(C)[C@H](CC2)[C@H](C)CC[C@H]1OC[C@@H]1COC(=O)C)C)C(=O)C
• Title of publication: (20<i>R</i>,24<i>R</i>,25<i>S</i>)-3α,7α,12α,27-Tetraacetoxy-24,26-epoxy-5β-cholestane
• Authors of publication: Ketuly, Kamal Aziz; A. Hadi, A. Hamid; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1026
• a: 10.9474 ± 0.0002 Å
• b: 14.7638 ± 0.0002 Å
• c: 20.4477 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3304.86 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes