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Information card for entry 2240037
Preview
| Coordinates | 2240037.cif |
|---|---|
| Structure factors | 2240037.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6-Chloro-5-isopropylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione |
|---|---|
| Formula | C7 H9 Cl N2 O2 |
| Calculated formula | C7 H9 Cl N2 O2 |
| SMILES | ClC1NC(=O)NC(=O)C=1C(C)C |
| Title of publication | Crystal structure of 6-chloro-5-isopropylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione |
| Authors of publication | Haress, Nadia G.; Ghabbour, Hazem A.; El-Emam, Ali A.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1144 - o1145 |
| a | 11.2244 ± 0.0004 Å |
| b | 6.8288 ± 0.0003 Å |
| c | 11.6641 ± 0.0005 Å |
| α | 90° |
| β | 104.577 ± 0.002° |
| γ | 90° |
| Cell volume | 865.26 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0414 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.112 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240037.cif 2240037.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240037.cif 2240037.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240037.cif 2240037.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240037.cif 2240037.hkl |
| 124563 | 2014-10-05 | cif/ hkl/ Adding structures of 2240037 via cif-deposit CGI script. |
2240037.cif 2240037.hkl |
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Users of the data should acknowledge the original authors of the
structural data.