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Information card for entry 2021199
Preview
| Coordinates | 2021199.cif |
|---|---|
| Structure factors | 2021199.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-Amino-5-chloro-2,6-dimethylpyrimidine—2,4-dichlorobenzoic acid (1/1) |
|---|---|
| Formula | C13 H12 Cl3 N3 O2 |
| Calculated formula | C13 H12 Cl3 N3 O2 |
| SMILES | Clc1c(nc(nc1C)C)N.Clc1c(ccc(Cl)c1)C(=O)O |
| Title of publication | Design of two series of 1:1 cocrystals involving 4-amino-5-chloro-2,6-dimethylpyrimidine and carboxylic acids |
| Authors of publication | Rajam, Ammaiyappan; Muthiah, Packianathan Thomas; Butcher, Raymond John; Jasinski, Jerry P.; Wikaira, Jan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 9 |
| a | 7.3015 ± 0.0004 Å |
| b | 7.506 ± 0.0006 Å |
| c | 14.9665 ± 0.0008 Å |
| α | 92.539 ± 0.005° |
| β | 98.522 ± 0.005° |
| γ | 113.657 ± 0.007° |
| Cell volume | 738.12 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.123 |
| Weighted residual factors for all reflections included in the refinement | 0.1351 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021199.cif 2021199.hkl |
| 209667 | 2018-08-14 | cif/ hkl/ Adding structures of 2021197, 2021198, 2021199, 2021200, 2021201, 2021202, 2021203, 2021204, 2021205, 2021206 via cif-deposit CGI script. |
2021199.cif 2021199.hkl |
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Users of the data should acknowledge the original authors of the
structural data.