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Information card for entry 2239489
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| Coordinates | 2239489.cif |
|---|---|
| Structure factors | 2239489.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>Z</i>)-2-Benzylidene-4-(prop-2-yn-1-yl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one |
|---|---|
| Formula | C18 H13 N O S |
| Calculated formula | C18 H13 N O S |
| SMILES | C#CCN1C(=O)C(=C/c2ccccc2)/Sc2c1cccc2 |
| Title of publication | (2<i>Z</i>)-2-Benzylidene-4-(prop-2-yn-1-yl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one |
| Authors of publication | Sebbar, Nada Kheira; Zerzouf, Abdelfettah; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o614 |
| a | 9.0254 ± 0.0013 Å |
| b | 7.7388 ± 0.0012 Å |
| c | 42.488 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2967.6 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.074 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239489.cif 2239489.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239489.cif 2239489.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239489.cif 2239489.hkl |
| 111746 | 2014-04-27 | cif/ hkl/ Adding structures of 2239489 via cif-deposit CGI script. |
2239489.cif 2239489.hkl |
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Users of the data should acknowledge the original authors of the
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