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Information card for entry 1543460
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| Coordinates | 1543460.cif |
|---|---|
| Structure factors | 1543460.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-4-methoxy-6-methylpyrimidinium hydrogen phthalate |
|---|---|
| Formula | C14 H15 N3 O5 |
| Calculated formula | C14 H15 N3 O5 |
| SMILES | O(c1nc(N)[nH+]c(c1)C)C.[O-]C(=O)c1ccccc1C(=O)O |
| Title of publication | 2-Amino-4-methoxy-6-methylpyrimidinium hydrogen phthalate |
| Authors of publication | Sangeetha, Ramalingam; Edison, Bellarmin; Thanikasalam, Kanagasabapathy; Kavitha, Savaridasson Jose; Balasubramani, Kasthuri |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160794 |
| a | 7.3951 ± 0.0004 Å |
| b | 9.0021 ± 0.0004 Å |
| c | 10.5163 ± 0.0004 Å |
| α | 97.298 ± 0.003° |
| β | 92.096 ± 0.003° |
| γ | 90.4322 ± 0.0018° |
| Cell volume | 693.9 ± 0.06 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1713 |
| Weighted residual factors for all reflections included in the refinement | 0.209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
| 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. |
1543460.cif 1543460.hkl |
| 183625 | 2016-06-17 | cif/ hkl/ Adding structures of 1543460 via cif-deposit CGI script. |
1543460.cif 1543460.hkl |
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Users of the data should acknowledge the original authors of the
structural data.