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Information card for entry 2241217
Preview
| Coordinates | 2241217.cif |
|---|---|
| Structure factors | 2241217.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-2-Benzylidene-4-methyl-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one |
|---|---|
| Formula | C16 H13 N O S |
| Calculated formula | C16 H13 N O S |
| SMILES | c12ccccc1N(C(=O)/C(=C/c1ccccc1)S2)C |
| Title of publication | Crystal structure of (<i>Z</i>)-2-benzylidene-4-methyl-2<i>H</i>-benzo[<i>b</i>][1,4]thiazin-3(4<i>H</i>)-one |
| Authors of publication | Ellouz, Mohamed; Sebbar, Nada Kheira; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o862 - o863 |
| a | 9.1497 ± 0.0003 Å |
| b | 14.7052 ± 0.0005 Å |
| c | 10.0037 ± 0.0003 Å |
| α | 90° |
| β | 97.051 ± 0.001° |
| γ | 90° |
| Cell volume | 1335.8 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0664 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1357 |
| Weighted residual factors for all reflections included in the refinement | 0.1525 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241217.cif 2241217.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241217.cif 2241217.hkl |
| 169812 | 2015-10-29 | cif/ hkl/ Adding structures of 2241217 via cif-deposit CGI script. |
2241217.cif 2241217.hkl |
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Users of the data should acknowledge the original authors of the
structural data.