Information card for entry 2018493

Structure parameters

• Chemical name: methyl (2<i>R</i>)-2-[(3<i>R</i>,5<i>S</i>,8<i>R</i>,9<i>S</i>,10<i>S</i>, 13<i>S</i>,14<i>S</i>)-10,13-dimethyl-2',17-dioxohexadecahydro-3'<i>H</i>- spiro[cyclopenta[<i>a</i>]phenanthrene-3,5'-[1,3]oxazolidin-3'-yl]]- 4-methylpentanoate
• Formula: C28 H43 N O5
• Calculated formula: C28 H43 N O5
• 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(C1=O)[C@@H](C(=O)OC)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: 6.3941 ± 0.0002 Å
• b: 18.144 ± 0.0007 Å
• c: 22.6047 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2622.47 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0389
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes