Information card for entry 2013280

Structure parameters

• Chemical name: 16-(4-Cyanobenzylidene)-17-oxoandrost-5-en-3β-ol
• Formula: C27 H31 N O2
• Calculated formula: C27 H31 N O2
• SMILES: C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC(=C\c2ccc(cc2)C#N)/C1=O)C)O
• Title of publication: 16-(4-Cyanobenzylidene)-17-oxoandrost-5-en-3β-ol
• Authors of publication: Hema, R.; Parthasarathi, V.; Thamotharan, S.; Dubey, S.; Jindal, D. P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o213 - o215
• a: 6.005 ± 0.003 Å
• b: 17.448 ± 0.004 Å
• c: 10.453 ± 0.005 Å
• α: 90°
• β: 93.846 ± 0.004°
• γ: 90°
• Cell volume: 1092.7 ± 0.8 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: 0.0773
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes