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Information card for entry 2312430
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| Coordinates | 2312430.cif |
|---|---|
| Structure factors | 2312430.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-3-methylpyridinium 4-nitrobenzoate |
|---|---|
| Formula | C13 H13 N3 O4 |
| Calculated formula | C13 H13 N3 O4 |
| SMILES | O=N(=O)c1ccc(cc1)C(=O)[O-].[nH+]1c(N)c(ccc1)C |
| Title of publication | Crystal structure, intermolecular interactions, charge-density distribution and ADME properties of the acridinium 4-nitrobenzoate and 2-amino-3-methylpyridinium 4-nitrobenzoate salts: a combined experimental and theoretical study. |
| Authors of publication | Balasubramanian, Hemalatha; Mariappan, Petchi Raman; Poomani, Kumaradhas |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 4 |
| a | 8.2555 ± 0.0006 Å |
| b | 6.752 ± 0.0005 Å |
| c | 11.8096 ± 0.0009 Å |
| α | 90° |
| β | 90.573 ± 0.003° |
| γ | 90° |
| Cell volume | 658.25 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0539 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.143 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 290543 (current) | 2024-03-20 | cif/ hkl/ Adding structures of 2312429, 2312430 via cif-deposit CGI script. |
2312430.cif 2312430.hkl |
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Users of the data should acknowledge the original authors of the
structural data.