Information card for entry 2000495

Structure parameters

• Formula: C26 H31 N O4 S
• Calculated formula: C26 H31 N O4 S
• SMILES: N#CC[C@@H]1[C@H]2CCc3c([C@@H]2CC[C@@]1(C)COS(=O)(=O)c1ccc(cc1)C)ccc(c3)OC
• Title of publication: <small>D</small>-Secoestrone derivatives. II. 16-Cyano-3-methoxy-16,17-secoestra-1,3,5(10)-trien-17-yl <i>p</i>-toluenesulfonate
• Authors of publication: Stanković, S.; Stefanović, A.; Bruvo, M.; Altomare, A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 11
• Pages of publication: 2082 - 2085
• a: 31.196 ± 0.008 Å
• b: 7.748 ± 0.001 Å
• c: 10.154 ± 0.002 Å
• α: 90°
• β: 96.32 ± 0.02°
• γ: 90°
• Cell volume: 2439.4 ± 0.9 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.061
• Goodness-of-fit parameter for significantly intense reflections: 0.6
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No