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Information card for entry 4514889
Preview
Coordinates | 4514889.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H12 Cl N S |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4514889.html
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