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Information card for entry 2239414
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| Coordinates | 2239414.cif |
|---|---|
| Structure factors | 2239414.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-(4-Fluorophenyl)-3-phenyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
|---|---|
| Formula | C16 H11 F N4 S |
| Calculated formula | C16 H11 F N4 S |
| SMILES | Fc1ccc(cc1)C1=Nn2c(SC1)nnc2c1ccccc1 |
| Title of publication | 6-(4-Fluorophenyl)-3-phenyl-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
| Authors of publication | Palakshamurthy, B. S.; Devarajegowda, H. C.; Mohan, N. R.; Sreenivasa, S.; Suchetan, P. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o375 |
| a | 15.088 ± 0.002 Å |
| b | 13.464 ± 0.002 Å |
| c | 7.0557 ± 0.0012 Å |
| α | 90° |
| β | 91.076 ± 0.003° |
| γ | 90° |
| Cell volume | 1433.1 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0747 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239414.cif 2239414.hkl |
| 181894 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239414.cif 2239414.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. |
2239414.cif 2239414.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. |
2239414.cif 2239414.hkl |
| 110697 | 2014-04-19 | cif/ hkl/ Adding structures of 2239414 via cif-deposit CGI script. |
2239414.cif 2239414.hkl |
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Users of the data should acknowledge the original authors of the
structural data.