Information card for entry 2214083

Structure parameters

• Chemical name: 3β-Acetoxy-5α-chloro-6β-hydroxyandrostan-17-one
• Formula: C21 H31 Cl O4
• Calculated formula: C21 H31 Cl O4
• SMILES: Cl[C@@]12C[C@@H](OC(=O)C)CC[C@@]2([C@@H]2[C@@H](C[C@H]1O)[C@H]1[C@](CC2)(C(=O)CC1)C)C
• Title of publication: 3β-Acetoxy-5α-chloro-6β-hydroxyandrostan-17-one
• Authors of publication: Chun-Nian Xia; Bi-Wen Li; Wei-xiao Hu; Wei Zhou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3107 - o3107
• a: 7.1025 ± 0.0012 Å
• b: 9.984 ± 0.0016 Å
• c: 15.552 ± 0.003 Å
• α: 100.521 ± 0.002°
• β: 99.211 ± 0.002°
• γ: 110.47 ± 0.002°
• Cell volume: 985.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes