Information card for entry 2236855

Structure parameters

• Common name: 3β,6β-diacetoxy-5β-methyl-19-norcholest-9(10)-ene
• Chemical name: 19(10→5)-<i>abeo</i>-5β-cholest-9-ene-3β,6β-diyl diacetate
• Formula: C31 H50 O4
• Calculated formula: C31 H50 O4
• SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C3CC[C@@H](C[C@]3([C@@H](C[C@@H]21)OC(=O)C)C)OC(=O)C)C)C
• Title of publication: Westphalen's diol diacetate: 19(10\ρightarrow 5)-<i>abeo</i>-5β-cholest-9-ene-3β,6β-diyl diacetate
• Authors of publication: Ramírez Hernández, Johana; Sandoval-Ramírez, Jesús; Meza-Reyes, Socorro; Vega Báez, José Luis; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3331
• a: 9.2846 ± 0.0015 Å
• b: 10.7203 ± 0.0018 Å
• c: 29.982 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2984.2 ± 0.8 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 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: 0.0586
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes