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Information card for entry 2240840
Preview
| Coordinates | 2240840.cif |
|---|---|
| Structure factors | 2240840.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 6-(2-Hydroxybenzoyl)-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-5-one |
|---|---|
| Formula | C13 H8 N2 O3 S |
| Calculated formula | C13 H8 N2 O3 S |
| SMILES | s1ccn2c(=O)c(cnc12)C(=O)c1c(O)cccc1 |
| Title of publication | Crystal structures of two 6-(2-hydroxybenzoyl)-5<i>H</i>-thiazolo[3,2-<i>a</i>]pyrimidin-5-ones |
| Authors of publication | Gomes, Ligia R.; Low, John Nicolson; Cagide, Fernando; Borges, Fernanda |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 766 - 771 |
| a | 7.5563 ± 0.0005 Å |
| b | 15.3187 ± 0.0011 Å |
| c | 10.1229 ± 0.0007 Å |
| α | 90° |
| β | 99.49 ± 0.02° |
| γ | 90° |
| Cell volume | 1155.72 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240840.cif 2240840.hkl |
| 139208 | 2015-06-14 | cif/ hkl/ Adding structures of 2240840, 2240841 via cif-deposit CGI script. |
2240840.cif 2240840.hkl |
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Users of the data should acknowledge the original authors of the
structural data.