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Information card for entry 2242454
Preview
| Coordinates | 2242454.cif |
|---|---|
| Structure factors | 2242454.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 2-Amino-4-methoxy-6-methylpyrimidinium 4-chlorobenzoate |
|---|---|
| Formula | C13 H14 Cl N3 O3 |
| Calculated formula | C13 H14 Cl N3 O3 |
| SMILES | O(C)c1nc([nH+]c(c1)C)N.Clc1ccc(C(=O)[O-])cc1 |
| Title of publication | Crystal structure, hydrogen bonding and Hirshfeld surface analysis of 2-amino-4-methoxy-6-methylpyrimidinium 4-chlorobenzoate |
| Authors of publication | Jeevaraj, Muthaiah; Sivajeyanthi, Palaniyappan; Edison, Bellarmin; Thanigaimani, Kaliyaperumal; Balasubramani, Kasthuri |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 656 - 659 |
| a | 10.1148 ± 0.0008 Å |
| b | 11.2236 ± 0.0008 Å |
| c | 14.579 ± 0.001 Å |
| α | 90° |
| β | 120.94 ± 0.005° |
| γ | 90° |
| Cell volume | 1419.57 ± 0.19 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 | 0.0801 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1516 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2242454.cif 2242454.hkl |
| 207549 | 2018-04-30 | cif/ hkl/ Adding structures of 2242454 via cif-deposit CGI script. |
2242454.cif 2242454.hkl |
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Users of the data should acknowledge the original authors of the
structural data.