Information card for entry 2234325

Structure parameters

• Chemical name: 3β-Chloro-5α-cholestan-6-one
• Formula: C27 H45 Cl O
• Calculated formula: C27 H45 Cl O
• SMILES: Cl[C@@H]1C[C@@H]2C(=O)C[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@@]1([C@H](CC[C@@H]31)[C@H](C)CCCC(C)C)C
• Title of publication: 3β-Chloro-5α-cholestan-6-one
• Authors of publication: Yusufzai, Samina Khan; Osman, Hasnah; Rahim, Aisyah Saad Abdul; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1211 - o1212
• a: 7.6603 ± 0.0003 Å
• b: 15.7249 ± 0.0006 Å
• c: 20.8434 ± 0.0008 Å
• α: 90°
• β: 94.069 ± 0.002°
• γ: 90°
• Cell volume: 2504.41 ± 0.17 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.098
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes