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Information card for entry 1543672
Preview
| Coordinates | 1543672.cif |
|---|---|
| Structure factors | 1543672.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium 4-methylbenzenesulfonate |
|---|---|
| Formula | C11 H15 N3 O4 S |
| Calculated formula | C11 H15 N3 O4 S |
| SMILES | c1(ccc(cc1)C)S(=O)(=O)[O-].C1(=O)C[N+](=C(N1)N)C |
| Title of publication | 2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>-imidazol-3-ium 4-methylbenzenesulfonate |
| Authors of publication | Thayanithi, V.; Kumar, P. Praveen; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161125 |
| a | 7.0564 ± 0.0004 Å |
| b | 7.8593 ± 0.0005 Å |
| c | 24.1907 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1341.58 ± 0.15 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0514 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.11 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
1543672.cif 1543672.hkl |
| 184489 | 2016-07-16 | cif/ hkl/ Adding structures of 1543672 via cif-deposit CGI script. |
1543672.cif 1543672.hkl |
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Users of the data should acknowledge the original authors of the
structural data.