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Information card for entry 2227603
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| Coordinates | 2227603.cif |
|---|---|
| Structure factors | 2227603.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 7-(2-chlorophenyl)-5-trifluoromethyl-4,7-dihydro-1,2,4-triazolo[1,5-\ <i>a</i>]pyrimidine-6-carboxylate |
|---|---|
| Formula | C15 H12 Cl F3 N4 O2 |
| Calculated formula | C15 H12 Cl F3 N4 O2 |
| SMILES | CCOC(=O)C1=C(Nc2n(C1c1ccccc1Cl)ncn2)C(F)(F)F |
| Title of publication | Ethyl 7-(2-chlorophenyl)-5-trifluoromethyl-4,7-dihydro-1,2,4-triazolo[1,5-<i>a</i>]pyrimidine-6-carboxylate |
| Authors of publication | Mou, Jie; Yu, Chen-Xia; Yao, Chang-Sheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | o2642 |
| a | 9.8927 ± 0.0012 Å |
| b | 6.8055 ± 0.0006 Å |
| c | 24.403 ± 0.003 Å |
| α | 90° |
| β | 99.237 ± 0.009° |
| γ | 90° |
| Cell volume | 1621.6 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.06 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181197 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/76. |
2227603.cif 2227603.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227603.cif 2227603.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227603.cif 2227603.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227603.cif 2227603.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227603.cif 2227603.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227603.cif 2227603.hkl |
| 4640 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227603 via cif-deposit CGI script. |
2227603.cif |
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Users of the data should acknowledge the original authors of the
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