Information card for entry 4025523

Structure parameters

• Formula: C17 H18 O3 S
• Calculated formula: C17 H18 O3 S
• SMILES: [C@@H]1([C@@H](C1)COCc1ccccc1)S(=O)(=O)c1ccccc1
• Title of publication: Stereocontrolled Synthesis of trans-Cyclopropyl Sulfones from Terminal Epoxides
• Authors of publication: Christopher D. Bray; Giorgio de Faveri
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 4652 - 4655
• a: 5.5094 ± 0.0008 Å
• b: 8.0322 ± 0.0012 Å
• c: 34.254 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1515.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1181
• Residual factor for significantly intense reflections: 0.0883
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No