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Information card for entry 7243092
Preview
Coordinates | 7243092.cif |
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Original paper (by DOI) | HTML |
Formula | C21 H17 N3 O2 S2 |
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Calculated formula | C21 H17 N3 O2 S2 |
SMILES | S(=O)(=O)(Nc1c(c2nc(sn2)c2ccccc2)cccc1)c1ccc(cc1)C |
Title of publication | Iridium-catalyzed regioselective C‒H sulfonamidation of 1,2,4-thiadiazoles with sulfonyl azides in water |
Authors of publication | Cao, Xian-Ting; Wei, Su-Ning; Sun, Hao-Tian; Li, Meng; Zheng, Zuo-Ling; Wang, Guannan |
Journal of publication | RSC Advances |
Year of publication | 2021 |
Journal volume | 11 |
Journal issue | 36 |
Pages of publication | 22000 - 22004 |
a | 7.4642 ± 0.0001 Å |
b | 11.1508 ± 0.0002 Å |
c | 11.6693 ± 0.0002 Å |
α | 92.468 ± 0.001° |
β | 98.297 ± 0.001° |
γ | 99.779 ± 0.001° |
Cell volume | 944.85 ± 0.03 Å3 |
Cell temperature | 293 ± 14 K |
Ambient diffraction temperature | 293 ± 14 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.052 |
Residual factor for significantly intense reflections | 0.0464 |
Weighted residual factors for significantly intense reflections | 0.1285 |
Weighted residual factors for all reflections included in the refinement | 0.133 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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266632 (current) | 2021-06-23 | cif/ Adding structures of 7243092 via cif-deposit CGI script. |
7243092.cif |
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Users of the data should acknowledge the original authors of the
structural data.