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Information card for entry 1545109
Preview
| Coordinates | 1545109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 N4 O4 S |
|---|---|
| Calculated formula | C15 H16 N4 O4 S |
| SMILES | s1nnc(C)c1/C=N/OCc1ccccc1/C(=N\OC)C(=O)OC |
| Title of publication | Synthesis of 1,2,3-Thiadizole and Thiazole Based Strobilurins as Potent Fungicide Candidates. |
| Authors of publication | Chen, Lai; Zhu, Yu-Jie; Fan, Zhijin; Guo, Xiao-Feng; Zhang, Zhi-Ming; Xu, Jing-Hua; Song, Ying-Qi; Morzherin, Yury Yurievich; Belskaya, Nataliya P.; Bakulev, Vasiliy A. |
| Journal of publication | Journal of agricultural and food chemistry |
| Year of publication | 2017 |
| a | 7.9986 ± 0.0016 Å |
| b | 10.37 ± 0.002 Å |
| c | 11.701 ± 0.002 Å |
| α | 106.83 ± 0.03° |
| β | 106.02 ± 0.03° |
| γ | 104.49 ± 0.03° |
| Cell volume | 833.4 ± 0.4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.0483 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545109.cif |
| 190790 | 2017-01-21 | cif/ Adding structures of 1545109 via cif-deposit CGI script. |
1545109.cif |
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Users of the data should acknowledge the original authors of the
structural data.