Information card for entry 2012232

Structure parameters

• Chemical name: 17-Oxo-16-(2-pyridylmethylene)-androst-5-en-3β-ol monohydrate
• Formula: C25 H33 N O3
• Calculated formula: C25 H33 N O3
• SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C\C(=C/c3ncccc3)C2=O)C)C1)C.O
• Title of publication: 17-Oxo-16-(2-pyridylmethylene)androst-5-en-3β-ol monohydrate
• Authors of publication: Vasuki, G.; Parthasarathi, V.; Ramamurthi, K.; Jindal, D. P.; Dubey, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1062 - 1063
• a: 6.5376 ± 0.0003 Å
• b: 11.8766 ± 0.001 Å
• c: 13.5312 ± 0.0015 Å
• α: 90°
• β: 91.197 ± 0.012°
• γ: 90°
• Cell volume: 1050.39 ± 0.15 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: 0.0422
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes