Information card for entry 7158272

Structure parameters

• Formula: C15 H12 Cl F3 O2 S2
• Calculated formula: C15 H12 Cl F3 O2 S2
• Title of publication: Catalyst-free <i>gem</i>-chlorosulfurization of difluoromethyl-substituted diazo compounds with disulfide and PhICl₂.
• Authors of publication: Li, Jiuling; Li, Bin; Chen, Juan; Jia, Xinyu; Wang, Min; Hao, Chengjun; Zheng, Xinhua; Dai, Hongmei; Hu, Wenhao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 37
• Pages of publication: 8030 - 8034
• a: 8.7553 ± 0.0002 Å
• b: 6.4721 ± 0.0003 Å
• c: 28.2921 ± 0.001 Å
• α: 90°
• β: 97.357 ± 0.003°
• γ: 90°
• Cell volume: 1589.98 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0774
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No