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Information card for entry 2239539
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| Coordinates | 2239539.cif |
|---|---|
| Structure factors | 2239539.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Prop-2-ynyl)-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one |
|---|---|
| Formula | C11 H9 N O S |
| Calculated formula | C11 H9 N O S |
| SMILES | C#CCN1C(=O)CSc2c1cccc2 |
| Title of publication | 4-(Prop-2-ynyl)-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 | 6 |
| Pages of publication | o641 |
| a | 9.005 ± 0.002 Å |
| b | 10.889 ± 0.003 Å |
| c | 10.341 ± 0.003 Å |
| α | 90° |
| β | 104.565 ± 0.007° |
| γ | 90° |
| Cell volume | 981.4 ± 0.5 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239539.cif 2239539.hkl |
| 181314 | 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 2/23/95. |
2239539.cif 2239539.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. |
2239539.cif 2239539.hkl |
| 113307 | 2014-05-10 | cif/ hkl/ Adding structures of 2239539 via cif-deposit CGI script. |
2239539.cif 2239539.hkl |
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Users of the data should acknowledge the original authors of the
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