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Information card for entry 2239463
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| Coordinates | 2239463.cif |
|---|---|
| Structure factors | 2239463.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-[(1-Benzyl-1,2,3-triazol-5-yl)methyl]-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one |
|---|---|
| Formula | C18 H16 N4 O S |
| Calculated formula | C18 H16 N4 O S |
| SMILES | O=C1CSc2c(N1Cc1cnnn1Cc1ccccc1)cccc2 |
| Title of publication | 4-[(1-Benzyl-1,2,3-triazol-5-yl)methyl]-2<i>H</i>-1,4-benzothiazin-3(4<i>H</i>)-one |
| Authors of publication | Sebbar, Nada Kheira; El Fal, Mohammed; Essassi, El Mokhtar; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o363 - o364 |
| a | 34.5438 ± 0.0015 Å |
| b | 6.0102 ± 0.0002 Å |
| c | 15.6138 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3241.7 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0952 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.1668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2239463.cif 2239463.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. |
2239463.cif 2239463.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. |
2239463.cif 2239463.hkl |
| 110746 | 2014-04-19 | cif/ hkl/ Adding structures of 2239463 via cif-deposit CGI script. |
2239463.cif 2239463.hkl |
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