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Information card for entry 2239554
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| Coordinates | 2239554.cif |
|---|---|
| Structure factors | 2239554.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 5-methyl-7-phenyl-1,2,4-triazolo[4,3-<i>a</i>]pyrimidine-6-carboxylate |
|---|---|
| Formula | C15 H14 N4 O2 |
| Calculated formula | C15 H14 N4 O2 |
| SMILES | CCOC(=O)c1c(nc2n(c1C)ncn2)c1ccccc1 |
| Title of publication | Ethyl 5-methyl-7-phenyl-1,2,4-triazolo[4,3-<i>a</i>]pyrimidine-6-carboxylate |
| Authors of publication | AboulWafa, Omaima M.; Farghaly, Ahmed M.; Teleb, Mohamed; Sinoussy, Khaled S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o672 - o673 |
| a | 10.322 ± 0.002 Å |
| b | 8.1678 ± 0.0019 Å |
| c | 16.798 ± 0.004 Å |
| α | 90° |
| β | 92.111 ± 0.004° |
| γ | 90° |
| Cell volume | 1415.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1083 |
| Residual factor for significantly intense reflections | 0.0764 |
| Weighted residual factors for significantly intense reflections | 0.1659 |
| Weighted residual factors for all reflections included in the refinement | 0.1824 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239554.cif 2239554.hkl |
| 181314 | 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 2/23/95. |
2239554.cif 2239554.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. |
2239554.cif 2239554.hkl |
| 113931 | 2014-05-18 | cif/ hkl/ Adding structures of 2239554 via cif-deposit CGI script. |
2239554.cif 2239554.hkl |
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