Information card for entry 2014154

Structure parameters

• Chemical name: 17-methyl-3,17-dioxo-16,17-seco-4-androstene-16-carbonitrile
• Formula: C20 H27 N O2
• Calculated formula: C20 H27 N O2
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@@]([C@H]3CC#N)(C(=O)C)C
• Title of publication: Structure‒activity relationships in 4- and 5-androstene: 3β-acetoxy-17-methyl-17-oxo-16,17-seco-5-androstene-16-carbonitrile and 17-methyl-3,17-dioxo-16,17-seco-4-androstene-16-carbonitrile
• Authors of publication: Lazar, Dušan; Klisurić, Olivera; Stanković, Slobodanka; Penov-Gaši, Katarina; Djurendić, Evgenija; Kovačević, Radmila
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o671 - o673
• a: 8.929 ± 0.002 Å
• b: 10.022 ± 0.003 Å
• c: 19.651 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes