Information card for entry 2201369

Structure parameters

• Chemical name: 16-(2-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]3C/C(=C\c2ccccn2)C1=O)C
• Title of publication: 16-(2-Pyridylmethylene)androst-4-ene-3,17-dione
• Authors of publication: Vasuki, G.; Thamotharan, S.; 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: 7
• Pages of publication: o753 - o755
• a: 6.991 ± 0.001 Å
• b: 11.674 ± 0.002 Å
• c: 13.528 ± 0.002 Å
• α: 79.327 ± 0.01°
• β: 76.866 ± 0.013°
• γ: 78.438 ± 0.014°
• Cell volume: 1042 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes