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Information card for entry 4030175
Preview
Coordinates | 4030175.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H15 F3 N2 O S |
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Calculated formula | C19 H15 F3 N2 O S |
SMILES | s1c(nc(c2ccccc2)c1)N(C(=O)c1ccc(cc1)C(F)(F)F)CC |
Title of publication | Substituent-controlled selective synthesis of N-acyl 2-aminothiazoles by intramolecular Zwitterion-mediated C-N bond cleavage. |
Authors of publication | Wang, Yang; Zhao, Fei; Chi, Yue; Zhang, Wen-Xiong; Xi, Zhenfeng |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 22 |
Pages of publication | 11146 - 11154 |
a | 23.049 ± 0.005 Å |
b | 7.2946 ± 0.0015 Å |
c | 20.98 ± 0.004 Å |
α | 90° |
β | 99.77 ± 0.03° |
γ | 90° |
Cell volume | 3476.3 ± 1.3 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0957 |
Residual factor for significantly intense reflections | 0.0439 |
Weighted residual factors for significantly intense reflections | 0.0583 |
Weighted residual factors for all reflections included in the refinement | 0.0613 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.928 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178480 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01. |
4030175.cif |
131383 | 2015-02-07 | cif/ Updating files of 4030175 Original log message: Adding full bibliography for 4030175.cif. |
4030175.cif |
127439 | 2014-11-16 | cif/ Adding structures of 4030175 via cif-deposit CGI script. |
4030175.cif |
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Users of the data should acknowledge the original authors of the
structural data.