Information card for entry 2012468

Structure parameters

• Chemical name: 3-methoxy-17-oxo-17-phenyl-16,17-secoestra-1,3,5(10)-triene-16-carbonitrile
• Formula: C25 H27 N O2
• Calculated formula: C24.982 H27 N O2
• SMILES: N#CC[C@H]1[C@@H]2CCc3c([C@H]2CC[C@]1(C)C(=O)c1ccccc1)ccc(c3)OC
• Title of publication: <small>D</small>-Secoestrone derivatives. V. 3-Methoxy-17-oxo-17-phenyl-16,17-secoestra-1,3,5(10)-triene-16-nitrile and 17-hydroxy-3-methoxy-17-phenyl-16,17-secoestra-1,3,5(10)-triene-16-nitrile
• Authors of publication: Lazar, Dušan; Stanković, Slobodanka; Pejanović, Vjera; Courseille, Christiane
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o63 - o65
• a: 8.154 ± 0.001 Å
• b: 8.602 ± 0.003 Å
• c: 15.005 ± 0.004 Å
• α: 90°
• β: 102.47 ± 0.02°
• γ: 90°
• Cell volume: 1027.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.107
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes