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Information card for entry 1543318
Preview
| Coordinates | 1543318.cif |
|---|---|
| Structure factors | 1543318.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>Z</i>)-4-Benzyl-[(4-chlorophenyl)methylidene]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one |
|---|---|
| Formula | C22 H16 Cl N O S |
| Calculated formula | C22 H16 Cl N O S |
| SMILES | Clc1ccc(/C=C2\Sc3ccccc3N(C2=O)Cc2ccccc2)cc1 |
| Title of publication | 4-Benzyl-2-(4-chlorobenzylidene)-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one |
| Authors of publication | Ellouz, Mohamed; Sebbar, Nada Kheira; Essassi, El Mokhtar; Ouzidan, Younes; Mague, Joel T.; Zouihri, Hafid |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160764 |
| a | 11.8931 ± 0.0011 Å |
| b | 6.5358 ± 0.0006 Å |
| c | 22.817 ± 0.002 Å |
| α | 90° |
| β | 93.239 ± 0.001° |
| γ | 90° |
| Cell volume | 1770.8 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1278 |
| Weighted residual factors for all reflections included in the refinement | 0.1321 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182949 (current) | 2016-05-14 | cif/ hkl/ Adding structures of 1543318 via cif-deposit CGI script. |
1543318.cif 1543318.hkl |
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Users of the data should acknowledge the original authors of the
structural data.