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Information card for entry 1546642
Preview
| Coordinates | 1546642.cif |
|---|---|
| Structure factors | 1546642.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>Z</i>)-2-(4-Chlorobenzylidene)-4-[2-(2-oxooxazoliden-3-yl)ethyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
|---|---|
| Formula | C20 H17 Cl N2 O3 S |
| Calculated formula | C20 H17 Cl N2 O3 S |
| SMILES | Clc1ccc(/C=C/2Sc3ccccc3N(C2=O)CCN2C(=O)OCC2)cc1 |
| Title of publication | (2<i>Z</i>)-2-(4-Chlorobenzylidene)-4-[2-(2-oxooxazoliden-3-yl)ethyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
| Authors of publication | Ellouz, Mohamed; Sebbar, Nada Kheira; Boulhaoua, Mohammed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 5 |
| Pages of publication | x170646 |
| a | 6.2315 ± 0.0003 Å |
| b | 15.5466 ± 0.0008 Å |
| c | 18.9162 ± 0.001 Å |
| α | 90° |
| β | 98.845 ± 0.001° |
| γ | 90° |
| Cell volume | 1810.78 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
| 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. |
1546642.cif 1546642.hkl |
| 199236 | 2017-07-25 | cif/ hkl/ Adding structures of 1546642 via cif-deposit CGI script. |
1546642.cif 1546642.hkl |
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