Information card for entry 2012566

Structure parameters

• Chemical name: 4-(3,17-Dioxoandrost-4-en-16-ylidenemethyl)benzonitrile
• Formula: C27 H29 N O2
• Calculated formula: C27 H29 N O2
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C\C(=C/c2ccc(cc2)C#N)C1=O)C
• Title of publication: 4-(3,17-Dioxoandrost-4-en-16-ylidenemethyl)benzonitrile
• Authors of publication: Vasuki, G; Parthasarathi, V; Ramamurthi, K; Jindal, D. P; Dubey, S
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o162 - o163
• a: 7.7638 ± 0.001 Å
• b: 8.4584 ± 0.001 Å
• c: 33.22 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2181.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes