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Information card for entry 2238900
Preview
| Coordinates | 2238900.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine |
|---|---|
| Formula | C26 H23 F3 N4 O |
| Calculated formula | C26 H23 F3 N4 O |
| SMILES | COc1ccc(cc1)Nc1nc(nc(c1CNc1ccc(cc1)C(F)(F)F)C)c1ccccc1 |
| Title of publication | <i>N</i>-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine |
| Authors of publication | Cieplik, Jerzy; Pluta, Janusz; Bryndal, Iwona; Lis, Tadeusz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | o1831 - o1832 |
| a | 8.724 ± 0.003 Å |
| b | 15.141 ± 0.006 Å |
| c | 17.844 ± 0.007 Å |
| α | 93.89 ± 0.03° |
| β | 99.19 ± 0.03° |
| γ | 103.26 ± 0.03° |
| Cell volume | 2251.3 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0799 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| 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. |
2238900.cif |
| 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. |
2238900.cif |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2238900.cif |
| 92282 | 2014-01-12 | cif/ Adding structures of 2238900 via cif-deposit CGI script. |
2238900.cif |
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