Information card for entry 2240699

Structure parameters

• Common name: 3β-Acetoxyandrosta-5,16-dien-17-yl trifluoromethanesulfonate
• Chemical name: (3<i>S</i>,8<i>R</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>,14<i>S</i>)-10,13-Dimethyl-17-(trifluoromethylsulfonyloxy)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-3-yl acetate
• Formula: C22 H29 F3 O5 S
• Calculated formula: C22 H29 F3 O5 S
• SMILES: S(=O)(=O)(C(F)(F)F)OC1=CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)OC(=O)C
• Title of publication: Crystal structure of 3β-acetoxyandrosta-5,16-dien-17-yl trifluoromethanesulfonate
• Authors of publication: Zhou, Shengjun; Huang, Huaqi; Zhang, Ting; Wang, Dangfeng; Huang, Rongbin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o404 - o405
• a: 8.0734 ± 0.001 Å
• b: 9.964 ± 0.0012 Å
• c: 27.69 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2227.5 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0964
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes