Information card for entry 4507484

Structure parameters

• Formula: C25 H36 O3
• Calculated formula: C25 H36 O3
• SMILES: Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C.O[C@@H](CCC)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: 12.3596 ± 0.0006 Å
• b: 6.9442 ± 0.0003 Å
• c: 13.9837 ± 0.0008 Å
• α: 90°
• β: 111 ± 0.006°
• γ: 90°
• Cell volume: 1120.47 ± 0.11 ų
• Cell temperature: 149.9 K
• Ambient diffraction temperature: 149.9 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No