Information card for entry 4503073

Structure parameters

• Common name: ethinyl estradiol hemi-hydrate
• Formula: C20 H25 O2.5
• Calculated formula: C20 H25 O2.5
• SMILES: c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@]1(O)C#C)C.O
• Title of publication: Structural Diversity of Ethinyl Estradiol Solvates
• Authors of publication: Guguta, C.; Eeuwijk, I.; Smits, J. M. M.; de Gelder, R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 823
• a: 21.0163 ± 0.0007 Å
• b: 6.5877 ± 0.0005 Å
• c: 12.0946 ± 0.0005 Å
• α: 90°
• β: 91.099 ± 0.003°
• γ: 90°
• Cell volume: 1674.18 ± 0.16 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No