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Information card for entry 1552180
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Coordinates | 1552180.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | dimethyl 2-(5-(N-acetylsulfamoyl)-2-(thiazol-2-yl)-4-(trifluoromethoxy)phenyl)malonate |
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Formula | C17 H15 F3 N2 O8 S2 |
Calculated formula | C17 H15 F3 N2 O8 S2 |
SMILES | S(=O)(=O)(NC(=O)C)c1cc(c(cc1OC(F)(F)F)c1sccn1)C(C(=O)OC)C(=O)OC |
Title of publication | Switching the site-selectivity of C‒H activation in aryl sulfonamides containing strongly coordinating N-heterocycles |
Authors of publication | Dong, Yi; Zhang, Xuepeng; Chen, Jiajing; Zou, Wenxing; Lin, Songwen; Xu, Heng |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 8.0043 ± 0.0003 Å |
b | 10.7993 ± 0.0004 Å |
c | 12.4643 ± 0.0005 Å |
α | 95.266 ± 0.003° |
β | 100.867 ± 0.003° |
γ | 92.113 ± 0.003° |
Cell volume | 1052.02 ± 0.07 Å3 |
Cell temperature | 296 ± 0.18 K |
Ambient diffraction temperature | 296 ± 0.18 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.05 |
Residual factor for significantly intense reflections | 0.0459 |
Weighted residual factors for significantly intense reflections | 0.1222 |
Weighted residual factors for all reflections included in the refinement | 0.1269 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1552180.html
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