Information card for entry 7153930

Structure parameters

• Formula: C13 H14 Cl N O S
• Calculated formula: C13 H14 Cl N O S
• SMILES: Clc1ccc2c(SC(C)(C)C)ccn(=O)c2c1
• Title of publication: Synthetic and mechanistic aspects of the regioselective base-mediated reaction of perfluoroalkyl- and perfluoroarylsilanes with heterocyclic N-oxides.
• Authors of publication: Stephens, David E.; Chavez, Gabriel; Valdes, Martin; Dovalina, Monica; Arman, Hadi D.; Larionov, Oleg V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 32
• Pages of publication: 6190 - 6199
• a: 9.1435 ± 0.0017 Å
• b: 6.0132 ± 0.0011 Å
• c: 23.209 ± 0.005 Å
• α: 90°
• β: 90.53 ± 0.003°
• γ: 90°
• Cell volume: 1276 ± 0.4 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No