Information card for entry 4507481

Structure parameters

• Formula: C20 H24 O2
• Calculated formula: C20 H24 O2
• SMILES: Oc1cc2CC[C@H]3[C@@H]4CC[C@](O)([C@]4(CC[C@@H]3c2cc1)C)C#C
• Title of publication: Applications of Low Temperature Gradient Sublimation in Vacuo: Rapid Production of High Quality Crystals. The First Solvent-Free Crystals of Ethinyl Estradiol
• Authors of publication: Karpinska, Jolanta; Erxleben, Andrea; McArdle, Patrick
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1122
• a: 6.8664 ± 0.0003 Å
• b: 20.9003 ± 0.0011 Å
• c: 22.0448 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3163.6 ± 0.2 ų
• Cell temperature: 150.1 K
• Ambient diffraction temperature: 150.1 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: 0.0991
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No