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Information card for entry 2240713
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| Coordinates | 2240713.cif |
|---|---|
| Structure factors | 2240713.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 6-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl- 1,3-diazinane-5-carboxylate |
|---|---|
| Formula | C14 H14 F4 N2 O3 S |
| Calculated formula | C14 H14 F4 N2 O3 S |
| SMILES | S=C1N[C@@](O)(C(F)(F)F)[C@H](C(=O)OCC)[C@H](N1)c1ccccc1F.S=C1N[C@](O)(C(F)(F)F)[C@@H](C(=O)OCC)[C@@H](N1)c1ccccc1F |
| Title of publication | Crystal structure of ethyl 6-(2-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl-1,3-diazinane-5-carboxylate |
| Authors of publication | Krishnamurthy, M. S.; Begum, Noor Shahina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | o268 - o269 |
| a | 10.937 ± 0.003 Å |
| b | 9.934 ± 0.003 Å |
| c | 14.629 ± 0.004 Å |
| α | 90° |
| β | 108.239 ± 0.005° |
| γ | 90° |
| Cell volume | 1509.6 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0459 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1412 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240713.cif 2240713.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240713.cif 2240713.hkl |
| 136870 | 2015-05-18 | cif/ hkl/ Adding structures of 2240713 via cif-deposit CGI script. |
2240713.cif 2240713.hkl |
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Users of the data should acknowledge the original authors of the
structural data.