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Information card for entry 2238994
Preview
| Coordinates | 2238994.cif |
|---|---|
| Structure factors | 2238994.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 2-{5-[(3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate |
|---|---|
| Formula | C15 H16 N4 O3 S |
| Calculated formula | C15 H16 N4 O3 S |
| SMILES | CCOC(=O)Cn1nnc(c1)CN1C(=O)CSc2c1cccc2 |
| Title of publication | Ethyl 2-{5-[(3-oxo-3,4-dihydro-2<i>H</i>-1,4-benzothiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate |
| 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 | 2 |
| Pages of publication | o116 |
| a | 5.6414 ± 0.0002 Å |
| b | 11.1604 ± 0.0004 Å |
| c | 13.3724 ± 0.0005 Å |
| α | 73.823 ± 0.002° |
| β | 87.226 ± 0.002° |
| γ | 88.566 ± 0.002° |
| Cell volume | 807.59 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1175 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181889 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238994.cif 2238994.hkl |
| 181308 | 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 2/23/89. |
2238994.cif 2238994.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. |
2238994.cif 2238994.hkl |
| 104826 | 2014-03-11 | cif/ hkl/ Adding structures of 2238994 via cif-deposit CGI script. |
2238994.cif 2238994.hkl |
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