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Information card for entry 1543483
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| Coordinates | 1543483.cif |
|---|---|
| Structure factors | 1543483.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[(2<i>Z</i>)-2-Benzylidene-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl]acetic acid |
|---|---|
| Formula | C17 H13 N O3 S |
| Calculated formula | C17 H13 N O3 S |
| SMILES | S1c2c(N(C(=O)C\1=C\c1ccccc1)CC(=O)O)cccc2 |
| Title of publication | 2-[(2<i>Z</i>)-2-Benzylidene-3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl]acetic acid |
| Authors of publication | Sebbar, Nada Kheira; Ellouz, Mohamed; Mague, Joel T.; Ouzidan, Younes; Essassi, El Mokhtar; Zouihri, Hafid |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160863 |
| a | 8.676 ± 0.0003 Å |
| b | 8.7882 ± 0.0003 Å |
| c | 9.8142 ± 0.0004 Å |
| α | 78.2 ± 0.001° |
| β | 73.311 ± 0.001° |
| γ | 86.242 ± 0.001° |
| Cell volume | 701.61 ± 0.04 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0333 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183695 (current) | 2016-06-18 | cif/ hkl/ Adding structures of 1543483 via cif-deposit CGI script. |
1543483.cif 1543483.hkl |
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Users of the data should acknowledge the original authors of the
structural data.