Information card for entry 2201410

Structure parameters

• Chemical name: 16-(3-Pyridylmethylene) androst-4-ene-3,17-dione
• Formula: C25 H29 N O2
• Calculated formula: C25 H29 N O2
• SMILES: C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC(=C/c2cccnc2)\C1=O)C
• Title of publication: 16-(3-Pyridylmethylene)androst-4-ene-3,17-dione
• Authors of publication: Vasuki, G.; .; Parthasarathi, V.; .; Ramamurthi. K.; Dubey, S.; Jindal, D. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1359 - o1360
• a: 11.4545 ± 0.0012 Å
• b: 12.207 ± 0.002 Å
• c: 14.784 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2067.2 ± 0.6 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: 0.064
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes