Information card for entry 2019836

Structure parameters

• Common name: (3<i>S</i>)-3-Acetoxy-17-(pyridin-3-yl)androsta-5,16-diene
• 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-(pyridin-3-yl)-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: C26 H33 N O2
• Calculated formula: C26 H33 N O2
• SMILES: O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2c2cnccc2)C)C1)C)C(=O)C
• Title of publication: Crystal structure of (3S)-3-acetoxy-17-(pyridin-3-yl)androsta-5,16-diene
• Authors of publication: Zhou, Shengjun; Huang, Huaqi; Huang, Rongbin
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o146
• a: 7.518 ± 0.0005 Å
• b: 9.7274 ± 0.0005 Å
• c: 30.2035 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2208.8 ± 0.2 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283 ± 2 K
• Number of distinct elements: 4
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes