Information card for entry 2201474

Structure parameters

• Chemical name: (2-isopropyl-1-methyl-cyclopropanesulfonyl)-benzene
• Formula: C13 H18 O2 S
• Calculated formula: C13 H18 O2 S
• SMILES: S(=O)(=O)([C@]1([C@@H](C1)C(C)C)C)c1ccccc1.S(=O)(=O)([C@@]1([C@H](C1)C(C)C)C)c1ccccc1
• Title of publication: (2-Isopropyl-1,1-methylcyclopropanesulfonyl)benzene
• Authors of publication: Guido J. Reiß; Marek Masnyk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o799 - o801
• a: 8.514 ± 0.003 Å
• b: 15.212 ± 0.005 Å
• c: 10.26 ± 0.003 Å
• α: 90°
• β: 99.31 ± 0.03°
• γ: 90°
• Cell volume: 1311.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes