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Information card for entry 2227950
Preview
| Coordinates | 2227950.cif |
|---|---|
| Structure factors | 2227950.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(4-Chloro-5-methyl-3-trifluoromethyl-1<i>H</i>-pyrazol-1-yl)-6-(prop-2- ynyloxy)pyrimidine |
|---|---|
| Formula | C12 H8 Cl F3 N4 O |
| Calculated formula | C12 H8 Cl F3 N4 O |
| SMILES | C#CCOc1ncnc(c1)n1nc(c(c1C)Cl)C(F)(F)F |
| Title of publication | 4-(4-Chloro-5-methyl-3-trifluoromethyl-1<i>H</i>-pyrazol-1-yl)-6-(prop-2-ynyloxy)pyrimidine |
| Authors of publication | Xie, Ru-Liang; Zhang, Tao; Cao, Ao-Cheng; Mei, Xiang-Dong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2307 |
| a | 7.8331 ± 0.0013 Å |
| b | 7.7258 ± 0.0012 Å |
| c | 21.757 ± 0.004 Å |
| α | 90° |
| β | 99.27 ± 0.011° |
| γ | 90° |
| Cell volume | 1299.5 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.044 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2227950.cif 2227950.hkl |
| 181200 | 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 2/22/79. |
2227950.cif 2227950.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. |
2227950.cif 2227950.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227950.cif 2227950.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. | 2227950.cif 2227950.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227950.cif 2227950.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227950.cif 2227950.hkl |
| 4987 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227950 via cif-deposit CGI script. |
2227950.cif |
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Users of the data should acknowledge the original authors of the
structural data.