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Information card for entry 2241400
Preview
| Coordinates | 2241400.cif |
|---|---|
| Structure factors | 2241400.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-Ethyl 2-{5-[(2-benzylidene-3-oxo-2,3-dihydrobenzo[<i>b</i>][1,4]thiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate |
|---|---|
| Formula | C22 H20 N4 O3 S |
| Calculated formula | C22 H20 N4 O3 S |
| SMILES | S1c2c(N(C(=O)C\1=C\c1ccccc1)Cc1n(nnc1)CC(=O)OCC)cccc2 |
| Title of publication | Crystal structure of (<i>Z</i>)-ethyl 2-{5-[(2-benzylidene-3-oxo-2,3-dihydrobenzo[<i>b</i>][1,4]thiazin-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}acetate |
| Authors of publication | Ellouz, M.; Sebbar, N. K.; Essassi, E. M.; Ouzidan, Y.; Mague, J. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | o1022 - o1023 |
| a | 9.9767 ± 0.0006 Å |
| b | 8.7342 ± 0.0005 Å |
| c | 23.1027 ± 0.0014 Å |
| α | 90° |
| β | 94.508 ± 0.001° |
| γ | 90° |
| Cell volume | 2006.9 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0537 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181915 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/14. |
2241400.cif 2241400.hkl |
| 171484 | 2015-12-13 | cif/ hkl/ Adding structures of 2241400 via cif-deposit CGI script. |
2241400.cif 2241400.hkl |
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Users of the data should acknowledge the original authors of the
structural data.