Information card for entry 2018492

Structure parameters

• Chemical name: (3<i>R</i>,5<i>S</i>,5'<i>R</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>,13<i>S</i>, 14<i>S</i>)-10,13-dimethyl-5'-(2-methylpropyl)tetradecahydro-6'<i>H</i>- spiro[cyclopenta[<i>a</i>]phenanthrene-3,2'-[1,4]oxazinane]-6',17(2<i>H</i>)- dione
• Formula: C26 H41 N O3
• Calculated formula: C26 H41 N O3
• SMILES: O1[C@@]2(CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@H]2CCC3=O)C)C)CN[C@@H](C1=O)CC(C)C
• Title of publication: Two androsterone derivatives as inhibitors of androgen biosynthesis
• Authors of publication: Djigoue, Guy-Bertrand; Simard, Michel; Kenmogne, Lucie-Carolle; Poirier, Donald
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o231 - o234
• a: 13.07929 ± 0.00017 Å
• b: 5.82873 ± 0.00008 Å
• c: 16.314 ± 0.0002 Å
• α: 90°
• β: 107.31 ± 0.0006°
• γ: 90°
• Cell volume: 1187.38 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0415
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes