Information card for entry 1100652

Structure parameters

• Formula: C28 H50 O3
• Calculated formula: C28 H50 O3
• SMILES: O[C@H]1CC[C@]2(C(=C[C@@H](O)[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C.OC
• Title of publication: Structure of 7-α-hydroxycholesterol
• Authors of publication: Fujii, Isao; Hirayama, Noriaki
• Journal of publication: Analytical Sciences: X-ray Structure Analysis Online
• Year of publication: 2003
• Journal volume: 19
• Pages of publication: x7 - x8
• a: 14.5558 ± 0.0005 Å
• b: 30.2416 ± 0.0006 Å
• c: 6.2872 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2767.6 ± 0.2 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.546
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No