Information card for entry 2008907

Structure parameters

• Common name: Cholest-5-enyl-3β,4β-diacetate
• Chemical name: Cholest-5-ene-3β,4β-diyl diacetate
• Formula: C31 H50 O4
• Calculated formula: C31 H50 O4
• SMILES: O=C(O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)[C@H]1OC(=O)C)C)C
• Title of publication: Cholest-5-ene-3β,4β-diyl diacetate
• Authors of publication: Kennedy, Alan R.; Pitt, Andrew R.; Suckling, Colin J.; Suckling, Keith E.; Thomas, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1570 - 1572
• a: 6.293 ± 0.003 Å
• b: 10.255 ± 0.002 Å
• c: 22.172 ± 0.005 Å
• α: 90°
• β: 96.17 ± 0.03°
• γ: 90°
• Cell volume: 1422.6 ± 0.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.092
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes