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Information card for entry 1546666
Preview
| Coordinates | 1546666.cif |
|---|---|
| Structure factors | 1546666.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 3-(2-Chloropyridin-3-yl)quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione chloroform monosolvate |
|---|---|
| Formula | C14 H9 Cl4 N3 O2 |
| Calculated formula | C14 H9 Cl4 N3 O2 |
| SMILES | Clc1ncccc1N1C(=O)Nc2c(cccc2)C1=O.ClC(Cl)Cl |
| Title of publication | 3-(2-Chloropyridin-3-yl)quinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione chloroform monosolvate |
| Authors of publication | Riad, Noura M.; Zlotos, Darius P.; Holzgrabe, Ulrike |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | x170580 |
| a | 5.6382 ± 0.0011 Å |
| b | 13.622 ± 0.003 Å |
| c | 20.662 ± 0.004 Å |
| α | 90° |
| β | 92.289 ± 0.006° |
| γ | 90° |
| Cell volume | 1585.6 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546666.cif 1546666.hkl |
| 199260 | 2017-07-25 | cif/ hkl/ Adding structures of 1546666 via cif-deposit CGI script. |
1546666.cif 1546666.hkl |
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Users of the data should acknowledge the original authors of the
structural data.