Information card for entry 2201398

Structure parameters

• Chemical name: 3β,17β-Diacetoxy-16-(3-pyridylmethylene)androst-5-ene monohydrate
• Formula: C29 H39 N O5
• Calculated formula: C29 H37 N O5
• SMILES: C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC(=C\c2cccnc2)/[C@@H]1OC(=O)C)C)OC(=O)C.O
• Title of publication: 3β,17β-Diacetoxy-16-(3-pyridylmethylene)androst-5-ene monohydrate
• 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: 11
• Pages of publication: o1224 - o1226
• a: 11.523 ± 0.002 Å
• b: 15.279 ± 0.004 Å
• c: 15.409 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2712.9 ± 1.4 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: 0.0982
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes