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Information card for entry 1552534
Preview
| Coordinates | 1552534.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 Cl2 N2 O4 S |
|---|---|
| Calculated formula | C18 H18 Cl2 N2 O4 S |
| SMILES | s1nc(Cl)c(Cl)c1C(=C\C(=O)N1CCOCC1)/c1ccc(OC)c(OC)c1 |
| Title of publication | Discovery of Novel Isothiazole, 1,2,3-Thiadiazole, and Thiazole-Based Cinnamamides as Fungicidal Candidates. |
| Authors of publication | Chen, Lai; Zhao, Bin; Fan, Zhijin; Hu, Mengxu; Li, Qing; Hu, Wenhao; Li, Jiwei; Zhang, Jinlin |
| Journal of publication | Journal of agricultural and food chemistry |
| Year of publication | 2019 |
| a | 8.6136 ± 0.0012 Å |
| b | 11.249 ± 0.0015 Å |
| c | 11.7697 ± 0.0017 Å |
| α | 113.582 ± 0.001° |
| β | 108.764 ± 0.002° |
| γ | 96.299 ± 0.002° |
| Cell volume | 951.6 ± 0.2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.0312 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 220557 (current) | 2019-10-31 | cif/ Adding structures of 1552534 via cif-deposit CGI script. |
1552534.cif |
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Users of the data should acknowledge the original authors of the
structural data.