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Information card for entry 2238789
Preview
| Coordinates | 2238789.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Methoxy-<i>N</i>-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide monohydrate |
|---|---|
| Formula | C15 H15 F3 N2 O3 |
| Calculated formula | C15 H15 F3 N2 O3 |
| SMILES | COc1ccc(cc1C(F)(F)F)C(=O)NCc1ccncc1.O |
| Title of publication | 4-Methoxy-<i>N</i>-(pyridin-4-ylmethyl)-3-(trifluoromethyl)benzamide monohydrate |
| Authors of publication | Sreenivasa, S.; Mohan, N. R.; Kumar, Vijith; Palakshamurthy, B. S.; Arunakumar, D. B.; Suchetan, P. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1717 - o1718 |
| a | 7.2687 ± 0.0013 Å |
| b | 7.8758 ± 0.0014 Å |
| c | 14.177 ± 0.003 Å |
| α | 104.071 ± 0.01° |
| β | 99.672 ± 0.01° |
| γ | 97.21 ± 0.01° |
| Cell volume | 764.2 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0588 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1352 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2238789.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. |
2238789.cif |
| 91205 | 2013-12-09 | cif/ Adding structures of 2238789 via cif-deposit CGI script. |
2238789.cif |
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Users of the data should acknowledge the original authors of the
structural data.