Information card for entry 4503075

Structure parameters

• Common name: ethinyl estradiol nitromethane
• Formula: C20.5 H25.5 N0.5 O3
• Calculated formula: C20.5 H25.5 N0.5 O3
• SMILES: c1cc(O)cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@]1(O)C#C)C.CN(=O)=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: 12.2381 ± 0.0005 Å
• b: 6.7999 ± 0.0007 Å
• c: 21.4221 ± 0.0014 Å
• α: 90°
• β: 94.878 ± 0.004°
• γ: 90°
• Cell volume: 1776.2 ± 0.2 ų
• Cell temperature: 208 ± 2 K
• Ambient diffraction temperature: 208 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections: 0.1628
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections: 1.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No