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Information card for entry 2312861
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| Coordinates | 2312861.cif |
|---|---|
| Structure factors | 2312861.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-4-methoxy-6-methylpyrimidin-1-ium 4-hydroxybenzoate |
|---|---|
| Formula | C13 H15 N3 O4 |
| Calculated formula | C13 H15 N3 O4 |
| SMILES | O=C([O-])c1ccc(O)cc1.O(c1nc([nH+]c(c1)C)N)C |
| Title of publication | Structure, intermolecular interactions and charge-density distribution of 2-amino-4-methoxy-6-methylpyrimidine with methylsulfamic acid and 4-hydroxybenzoic acid: a combined experimental and theoretical study. |
| Authors of publication | Balasubramanian, Hemalatha; Vallapandian, Veerapandian; Poomani, Kumaradhas |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | Pt 5 |
| Pages of publication | 273 - 281 |
| a | 14.7425 ± 0.0003 Å |
| b | 7.4527 ± 0.0002 Å |
| c | 25.2333 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2772.42 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0625 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.152 |
| Weighted residual factors for all reflections included in the refinement | 0.1574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299921 (current) | 2025-06-03 | cif/ hkl/ Adding structures of 2312860, 2312861 via cif-deposit CGI script. |
2312861.cif 2312861.hkl |
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Users of the data should acknowledge the original authors of the
structural data.