Information card for entry 2215537

Structure parameters

• Chemical name: 3β-Acetoxy-17-ethylenedioxyandrost-5-ene
• Formula: C23 H34 O4
• Calculated formula: C23 H34 O4
• SMILES: O(C(=O)C)[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC32OCCO3)C)C1)C
• Title of publication: 3β-Acetoxy-17-ethylenedioxyandrost-5-ene
• Authors of publication: Ye-Ming Xu; Shi-Gui Tang; Yi-Xin Zhou; Shan Liu; Cheng Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3980 - o3980
• a: 10.197 ± 0.002 Å
• b: 7.537 ± 0.0015 Å
• c: 27.143 ± 0.005 Å
• α: 90°
• β: 99.04 ± 0.03°
• γ: 90°
• Cell volume: 2060.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes