Information card for entry 2232157

Structure parameters

• Chemical name: 3-Methoxymethyl-16β,17β-epiestriol-16β,17β-diyl sulfate
• Formula: C20 H26 O6 S
• Calculated formula: C20 H26 O6 S
• SMILES: S1(=O)(=O)O[C@H]2C[C@@H]3[C@@]([C@H]2O1)(CC[C@H]1[C@H]3CCc2c1ccc(OCOC)c2)C
• Title of publication: 3-Methoxymethyl-16β,17β-epiestriol-16β,17β-diyl sulfate
• Authors of publication: Chen, Jian-Jun; Wang, Hai-Dong; Yao, Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2910
• a: 10.296 ± 0.002 Å
• b: 23.503 ± 0.005 Å
• c: 7.906 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1913.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0998
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes