Information card for entry 2008952

Structure parameters

• Formula: C18.5 H26 O2.5
• Calculated formula: C18.5 H26 O2.5
• SMILES: c12[C@@H]3[C@H]([C@H]4[C@](CC3)([C@@H](O)CC4)C)CCc1cc(O)cc2.OC
• Title of publication: Estradiol methanol hemisolvate
• Authors of publication: Parrish, Damon A.; Pinkerton, A. Alan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: IUC9900100
• a: 7.2989 ± 0.0001 Å
• b: 9.2859 ± 0.0001 Å
• c: 12.4017 ± 0.0001 Å
• α: 89.4709 ± 0.0003°
• β: 87.8567 ± 0.0002°
• γ: 70.768 ± 0.0003°
• Cell volume: 793.08 ± 0.015 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes