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Information card for entry 1546682
Preview
| Coordinates | 1546682.cif |
|---|---|
| Structure factors | 1546682.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (<i>Z</i>)-2-Benzylidene-3-<i>n</i>-butoxy-2<i>H</i>-1,4-benzothiazine |
|---|---|
| Formula | C19 H19 N O S |
| Calculated formula | C19 H19 N O S |
| SMILES | S1c2ccccc2N=C(/C1=C/c1ccccc1)OCCCC |
| Title of publication | (<i>Z</i>)-2-Benzylidene-3-<i>n</i>-butoxy-2<i>H</i>-1,4-benzothiazine |
| Authors of publication | Sebbar, Nada Kheira; Ellouz, Mohamed; 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 | x170890 |
| a | 7.7711 ± 0.0006 Å |
| b | 10.9897 ± 0.0011 Å |
| c | 11.409 ± 0.0011 Å |
| α | 112.013 ± 0.009° |
| β | 109.259 ± 0.008° |
| γ | 98.12 ± 0.007° |
| Cell volume | 812.78 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| 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. |
1546682.cif 1546682.hkl |
| 199276 | 2017-07-25 | cif/ hkl/ Adding structures of 1546682 via cif-deposit CGI script. |
1546682.cif 1546682.hkl |
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Users of the data should acknowledge the original authors of the
structural data.