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Information card for entry 1544626
Preview
| Coordinates | 1544626.cif |
|---|---|
| Structure factors | 1544626.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>Z</i>)-2-Benzylidene-4-[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
|---|---|
| Formula | C25 H20 N4 O S |
| Calculated formula | C25 H20 N4 O S |
| SMILES | S1c2c(N(C(=O)/C1=C/c1ccccc1)Cc1nnn(c1)Cc1ccccc1)cccc2 |
| Title of publication | (2<i>Z</i>)-2-Benzylidene-4-[(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)methyl]-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-3-one |
| Authors of publication | Sebbar, Nada Kheira; Ellouz, Mohamed; Boulhaoua, Mohammed; Ouzidan, Younes; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 11 |
| Pages of publication | x161823 |
| a | 21.8833 ± 0.0008 Å |
| b | 5.7007 ± 0.0002 Å |
| c | 16.8054 ± 0.0006 Å |
| α | 90° |
| β | 100.234 ± 0.001° |
| γ | 90° |
| Cell volume | 2063.12 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0679 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1491 |
| Weighted residual factors for all reflections included in the refinement | 0.154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1544626.cif 1544626.hkl |
| 188580 | 2016-11-19 | cif/ hkl/ Adding structures of 1544626 via cif-deposit CGI script. |
1544626.cif 1544626.hkl |
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