Information card for entry 7126252

Structure parameters

• Formula: C14 H10 Cl N O S
• Calculated formula: C14 H10 Cl N O S
• SMILES: S(=O)(c1c2c([nH]c1)cc(Cl)cc2)c1ccccc1
• Title of publication: Nitrosoarene-catalyzed regioselective aromatic C-H sulfinylation with thiols under aerobic conditions.
• Authors of publication: Pradhan, Suman; Patel, Sandeep; Chatterjee, Indranil
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 37
• Pages of publication: 5054 - 5057
• a: 9.0173 ± 0.0007 Å
• b: 9.8035 ± 0.001 Å
• c: 14.1588 ± 0.0013 Å
• α: 90°
• β: 95.552 ± 0.003°
• γ: 90°
• Cell volume: 1245.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0732
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No