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Information card for entry 1546687
Preview
| Coordinates | 1546687.cif |
|---|---|
| Structure factors | 1546687.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-4-Chloro-<i>N</i>-{3-[(4-chlorophenyl)sulfonyl]-2,3-dihydrobenzo[<i>d</i>]thiazol-2-ylidene}benzenesulfonamide |
|---|---|
| Formula | C19 H12 Cl2 N2 O4 S3 |
| Calculated formula | C19 H12 Cl2 N2 O4 S3 |
| SMILES | S(=O)(=O)(/N=C1\Sc2c(N1S(=O)(=O)c1ccc(Cl)cc1)cccc2)c1ccc(Cl)cc1 |
| Title of publication | (<i>Z</i>)-4-Chloro-<i>N</i>-{3-[(4-chlorophenyl)sulfonyl]-2,3-dihydrobenzo[<i>d</i>]thiazol-2-ylidene}benzenesulfonamide |
| Authors of publication | Watkins, Sydney M.; Hagen, Timothy J.; Perkins, Timothy S.; Zheng, Chong |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | x170865 |
| a | 7.133 ± 0.0009 Å |
| b | 8.1155 ± 0.0011 Å |
| c | 17.798 ± 0.002 Å |
| α | 87.747 ± 0.002° |
| β | 81.84 ± 0.002° |
| γ | 87.849 ± 0.002° |
| Cell volume | 1018.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
1546687.cif 1546687.hkl |
| 199281 | 2017-07-25 | cif/ hkl/ Adding structures of 1546687 via cif-deposit CGI script. |
1546687.cif 1546687.hkl |
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Users of the data should acknowledge the original authors of the
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