Information card for entry 2227561

Structure parameters

• Chemical name: 17β-Hydroxy-17α-(hydroxymethyl)estr-4-en-3-one
• Formula: C19 H28 O3
• Calculated formula: C19 H28 O3
• SMILES: O=C1CC[C@@H]2C(=C1)CC[C@H]1[C@H]2CC[C@@]2([C@@H]1CC[C@]2(O)CO)C
• Title of publication: 17β-Hydroxy-17α-(hydroxymethyl)estr-4-en-3-one
• Authors of publication: Yousuf, Sammer; Zafar, Salman; Choudhary, Muhammed Iqbal; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2894
• a: 9.9696 ± 0.0006 Å
• b: 12.5858 ± 0.0008 Å
• c: 13.3968 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1680.97 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0611
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes