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Information card for entry 8107372
Preview
| Coordinates | 8107372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 3-((3,4-dichloroisothiazol-5-yl)methoxy)benzo[d]isothiazole-1,1-dioxide |
|---|---|
| Formula | C11 H6 Cl2 N2 O3 S2 |
| Calculated formula | C11 H6 Cl2 N2 O3 S2 |
| SMILES | c12ccccc1C(=NS2(=O)=O)OCc1c(c(Cl)ns1)Cl |
| Title of publication | Crystal structure of 3-((3,4-dichloroisothiazol-5-yl)methoxy)benzo[d] isothiazole 1,1-dioxide, C11H6Cl2N2O3S2 |
| Authors of publication | Cong, Huang; Shu-Zhen, Xiao; Liang, Zhong; Shang-Xing, Chen; Da-Yong, Peng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 1 |
| Pages of publication | 127 - 128 |
| a | 6.974 ± 0.003 Å |
| b | 8.132 ± 0.003 Å |
| c | 12.349 ± 0.005 Å |
| α | 86.123 ± 0.004° |
| β | 78.299 ± 0.004° |
| γ | 85.715 ± 0.004° |
| Cell volume | 682.9 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0447 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1023 |
| Weighted residual factors for all reflections included in the refinement | 0.1058 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284477 (current) | 2023-06-15 | cif/ Adding structures of 8107372 via cif-deposit CGI script. |
8107372.cif |
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Users of the data should acknowledge the original authors of the
structural data.