Information card for entry 2212115

Structure parameters

• Chemical name: 3β-Acetoxy-7α-chloro-5,6β-epoxy-15β,16β-methylene-5β-androstan-17-one
• Formula: C22 H29 Cl O4
• Calculated formula: C22 H29 Cl O4
• SMILES: Cl[C@@H]1[C@H]2O[C@@]32C[C@@H](OC(=O)C)CC[C@@]3([C@@H]2[C@@H]1[C@H]1[C@](CC2)(C(=O)[C@@H]2[C@H]1C2)C)C
• Title of publication: 3β-Acetoxy-7α-chloro-5,6β-epoxy-15β,16β-methylene-5β-androstan-17-one
• Authors of publication: Wei Zhou; Wei-Xiao Hu; Chun-Nian Xia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o615 - o616
• a: 11.741 ± 0.005 Å
• b: 6.911 ± 0.003 Å
• c: 12.457 ± 0.005 Å
• α: 90°
• β: 90.958 ± 0.005°
• γ: 90°
• Cell volume: 1010.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0618
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1277
• 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