Information card for entry 4514889

Structure parameters

• Formula: C16 H12 Cl N S
• Calculated formula: C16 H12 Cl N S
• SMILES: S(c1cncc2c1cccc2Cl)c1ccc(cc1)C
• Title of publication: Oxidation-Induced β-Selective C–H Bond Functionalization: Thiolation and Selenation of N-Heterocycles
• Authors of publication: Wang, Huamin; Li, Yongli; Lu, Qingquan; Yu, Mingming; Bai, Xudong; Wang, Shengchun; Cong, Hengjiang; Zhang, Heng; Lei, Aiwen
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1888
• a: 7.6912 ± 0.0012 Å
• b: 23.747 ± 0.004 Å
• c: 7.518 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1373.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No