Information card for entry 7120800

Structure parameters

• Chemical name: 1-(((1R, 2R)-2-(tert-butoxy)cyclopropyl)sulfonyl)-4-methylbenzene
• Formula: C14 H20 O3 S
• Calculated formula: C14 H20 O3 S
• SMILES: [C@@H]1([C@@H](C1)OC(C)(C)C)S(=O)(=O)c1ccc(cc1)C
• Title of publication: Highly Stereoselective Cyclopropanation of Various Olefins with Diazosulfones Catalyzed by Ru(II)‒Pheox Complexes
• Authors of publication: Kotozaki, Manato; Chanthamath, Soda; Fujisawa, Ikuhide; Shibatomi, Kazutaka; Iwasa, Seiji
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 16.72 ± 0.007 Å
• b: 9.987 ± 0.004 Å
• c: 8.832 ± 0.004 Å
• α: 90°
• β: 90.306 ± 0.009°
• γ: 90°
• Cell volume: 1474.8 ± 1.1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No