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Information card for entry 1543660
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| Coordinates | 1543660.cif |
|---|---|
| Structure factors | 1543660.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-4-methylpyridinium 2-(3-methylphenyl)acetate |
|---|---|
| Formula | C15 H18 N2 O2 |
| Calculated formula | C15 H18 N2 O2 |
| SMILES | c1(cc(ccc1)C)CC(=O)[O-].c1(cc(cc[nH+]1)C)N |
| Title of publication | 2-Amino-4-methylpyridinium 2-(3-methylphenyl)acetate |
| Authors of publication | Sivakumar, P.; Sudhahar, S.; Israel, S.; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161098 |
| a | 8.3253 ± 0.0004 Å |
| b | 9.5065 ± 0.0005 Å |
| c | 9.5909 ± 0.0005 Å |
| α | 85.526 ± 0.003° |
| β | 70.885 ± 0.003° |
| γ | 78.863 ± 0.003° |
| Cell volume | 703.62 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0959 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1212 |
| Weighted residual factors for all reflections included in the refinement | 0.1495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
1543660.cif 1543660.hkl |
| 184427 | 2016-07-13 | cif/ hkl/ Adding structures of 1543660 via cif-deposit CGI script. |
1543660.cif 1543660.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.