Information card for entry 2226283

Structure parameters

• Common name: 3β-Chlorocholest-5-ene
• Chemical name: 3β-Chlorocholest-5-ene
• Formula: C27 H45 Cl
• Calculated formula: C27 H45 Cl
• SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)Cl)C)C
• Title of publication: A second monoclinic polymorph of 3β-chlorocholest-5-ene
• Authors of publication: Khan, Mohd. Shaheen; Sulaiman, Othman; Mohamed, Issam Ahmed; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1249 - o1250
• a: 21.208 ± 0.002 Å
• b: 7.5302 ± 0.0007 Å
• c: 30.778 ± 0.003 Å
• α: 90°
• β: 91.453 ± 0.002°
• γ: 90°
• Cell volume: 4913.7 ± 0.8 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 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: 0.1108
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes