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Information card for entry 4030175
Preview
| Coordinates | 4030175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H15 F3 N2 O S |
|---|---|
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030175.cif |
| 178480 | 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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