Information card for entry 4029563

Structure parameters

• Formula: C25 H38 O3 S
• Calculated formula: C25 H38 O3 S
• SMILES: S(=O)(=O)(C[C@H]1C(=O)CC[C@@]2([C@@H]1CC[C@H]2[C@@H](C)CCCC(C)C)C)c1ccccc1
• Title of publication: A concise synthesis of ent-Cholesterol.
• Authors of publication: Belani, Jitendra D.; Rychnovsky, Scott D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2768 - 2773
• a: 8.2207 ± 0.0007 Å
• b: 10.1241 ± 0.0009 Å
• c: 14.7603 ± 0.0013 Å
• α: 90°
• β: 100.2 ± 0.002°
• γ: 90°
• Cell volume: 1209.04 ± 0.18 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No