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Information card for entry 1546680
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| Coordinates | 1546680.cif |
|---|---|
| Structure factors | 1546680.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-4-<i>n</i>-Butyl-2-(4-chlorobenzylidene)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one |
|---|---|
| Formula | C19 H18 Cl N O S |
| Calculated formula | C19 H18 Cl N O S |
| SMILES | Clc1ccc(/C=C2\Sc3ccccc3N(C2=O)CCCC)cc1 |
| Title of publication | (<i>Z</i>)-4-<i>n</i>-Butyl-2-(4-chlorobenzylidene)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one |
| Authors of publication | Ellouz, Mohamed; Sebbar, Nada Kheira; Ouzidan, Younes; Kaur, Manpreet; Essassi, El Mokhtar; Jasinski, Jerry P. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | x170870 |
| a | 8.8898 ± 0.0008 Å |
| b | 8.9885 ± 0.0009 Å |
| c | 12.1973 ± 0.001 Å |
| α | 89.908 ± 0.008° |
| β | 84.49 ± 0.007° |
| γ | 63.534 ± 0.009° |
| Cell volume | 867.53 ± 0.15 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 | 0.057 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1546680.cif 1546680.hkl |
| 199274 | 2017-07-25 | cif/ hkl/ Adding structures of 1546680 via cif-deposit CGI script. |
1546680.cif 1546680.hkl |
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Users of the data should acknowledge the original authors of the
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