Information card for entry 4507483

Structure parameters

• Formula: C24 H36 O4 S2
• Calculated formula: C24 H36 O4 S2
• SMILES: S(=O)(C)C.S(=O)(C)C.O[C@]1(CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C)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: 6.9652 ± 0.0003 Å
• b: 10.9689 ± 0.0003 Å
• c: 31.2143 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2384.79 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No