Information card for entry 2020482

Structure parameters

• Chemical name: 17α-Methyl-10β,17β-dihydroxyestr-4-en-3-one dihydrate
• Formula: C19 H32 O5
• Calculated formula: C19 H32 O5
• SMILES: O[C@@]1([C@@]2([C@H]([C@H]3[C@H](CC2)[C@]2(O)C(=CC(=O)CC2)CC3)CC1)C)C.O.O
• Title of publication: Transferred multipolar atom model for 10β,17β-dihydroxy-17α-methylestr-4-en-3-one dihydrate obtained from the biotransformation of methyloestrenolone
• Authors of publication: Faroque, Muhammad Umer; Yousuf, Sammer; Zafar, Salman; Choudhary, M. Iqbal; Ahmed, Maqsood
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 398 - 404
• a: 6.9028 ± 0.0006 Å
• b: 11.0334 ± 0.001 Å
• c: 24.451 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1862.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes