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Information card for entry 2240664
Preview
| Coordinates | 2240664.cif |
|---|---|
| Structure factors | 2240664.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(4-Methylphenyl)-4-oxo-4<i>H</i>-chromene-3-carboxamide |
|---|---|
| Formula | C17 H13 N O3 |
| Calculated formula | C17 H13 N O3 |
| SMILES | o1cc(c(=O)c2ccccc12)C(=O)Nc1ccc(cc1)C |
| Title of publication | New insights in the discovery of novel <i>h</i>-MAO-B inhibitors: structural characterization of a series of <i>N</i>-phenyl-4-oxo-4<i>H</i>-chromene-3-carboxamide derivatives |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Chavarria, Daniel; Borges, Fernanda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 5 |
| Pages of publication | 547 - 554 |
| a | 6.6106 ± 0.0005 Å |
| b | 7.0143 ± 0.0005 Å |
| c | 15.3749 ± 0.0011 Å |
| α | 91.444 ± 0.006° |
| β | 95.238 ± 0.006° |
| γ | 112.551 ± 0.008° |
| Cell volume | 654.25 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181906 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/06 |
2240664.cif 2240664.hkl |
| 136448 | 2015-05-13 | cif/ hkl/ Adding structures of 2240660, 2240661, 2240662, 2240663, 2240664, 2240665 via cif-deposit CGI script. |
2240664.cif 2240664.hkl |
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Users of the data should acknowledge the original authors of the
structural data.