Information card for entry 2009784

Structure parameters

• Chemical name: 3-methoxy-16,16-dimethyl-5α-andrstan-17-one
• Formula: C22 H36 O2
• Calculated formula: C22 H36 O2
• SMILES: C1C[C@H](OC)C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC(C)(C)C1=O)C
• Title of publication: 3-Methoxy-16,16-dimethyl-5α-androstan-17-one
• Authors of publication: Wölfling, János; Schneider, Gyula; Noltemeyer, Mathias; Tietze, Lutz F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 964 - 965
• a: 6.562 ± 0.001 Å
• b: 13.583 ± 0.003 Å
• c: 22.488 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2004.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for all reflections: 0.1105
• Weighted residual factors for significantly intense reflections: 0.096
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 0.968
• Diffraction radiation wavelength: 0.71072 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No