Information card for entry 2238154

Structure parameters

• Chemical name: 3β,6α-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one
• Formula: C31 H48 O7
• Calculated formula: C31 H48 O7
• SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC(=O)[C@]1(C2=C[C@@H]([C@@]2([C@]1(C)CC[C@@H](C2)OC(=O)C)O)OC(=O)C)O)C)C
• Title of publication: 3β,6α-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one
• Authors of publication: Piccialli, Vincenzo; Tuzi, Angela; Oliviero, Giorgia; Borbone, Nicola; Centore, Roberto
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1109 - o1110
• a: 10.964 ± 0.002 Å
• b: 9.155 ± 0.001 Å
• c: 14.74 ± 0.002 Å
• α: 90°
• β: 92.98 ± 0.01°
• γ: 90°
• Cell volume: 1477.5 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0909
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes