Information card for entry 2225212

Structure parameters

• Chemical name: 3β-chlorocholest-5-en-7-one
• Formula: C27 H43 Cl O
• Calculated formula: C27 H43 Cl O
• SMILES: Cl[C@@H]1CC2=CC(=O)[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC1)C)C)[C@@H](CCCC(C)C)C
• Title of publication: 3β-Chlorocholest-5-en-7-one
• Authors of publication: Khan, Mohd. Shaheen; Sulaiman, Othman; Hashim, Rokiah; Hemamalini, Madhukar; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o688
• a: 11.1494 ± 0.0011 Å
• b: 7.8552 ± 0.0008 Å
• c: 14.6317 ± 0.0014 Å
• α: 90°
• β: 109.535 ± 0.002°
• γ: 90°
• Cell volume: 1207.7 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0472
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes