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Information card for entry 2242142
Preview
| Coordinates | 2242142.cif |
|---|---|
| Structure factors | 2242142.hkl |
| Original IUCr paper | HTML |
| Formula | C14 H10 N2 O3 S |
|---|---|
| Calculated formula | C14 H10 N2 O3 S |
| SMILES | s1c(NC(=O)C2=COc3c(C2=O)cccc3)ncc1C |
| Title of publication | Polymorphism in the structure of <i>N</i>-(5-methylthiazol-2-yl)-4-oxo-4<i>H</i>-chromene-3-carboxamide |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Borges, Fernanda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 8 |
| Pages of publication | 1154 - 1161 |
| a | 7.4646 ± 0.0005 Å |
| b | 30.626 ± 0.002 Å |
| c | 11.0869 ± 0.0008 Å |
| α | 90° |
| β | 93.232 ± 0.002° |
| γ | 90° |
| Cell volume | 2530.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1101 |
| Residual factor for significantly intense reflections | 0.0598 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199118 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242141, 2242142 via cif-deposit CGI script. |
2242142.cif 2242142.hkl |
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Users of the data should acknowledge the original authors of the
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