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Information card for entry 2241625
Preview
| Coordinates | 2241625.cif |
|---|---|
| Structure factors | 2241625.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate |
|---|---|
| Formula | C21 H17 N5 O7 |
| Calculated formula | C21 H17 N5 O7 |
| SMILES | c1(cc(c(cc1)C1=C([O-])N(C(=O)N(C1=O)C)C)N(=O)=O)N(=O)=O.c1c2c(cc[nH+]1)cccc2 |
| Title of publication | Isoquinolinium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate: crystal structure, Hirshfeld surface analysis and pharmacological evaluation |
| Authors of publication | Poornima Devi, Ponnusamy; Kalaivani, Doraisamyraja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 570 - 574 |
| a | 7.5315 ± 0.0003 Å |
| b | 15.564 ± 0.0008 Å |
| c | 17.3901 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2038.47 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0838 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1332 |
| Weighted residual factors for all reflections included in the refinement | 0.1639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241625.cif 2241625.hkl |
| 181917 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16. |
2241625.cif 2241625.hkl |
| 180668 | 2016-04-01 | cif/ hkl/ Adding structures of 2241625 via cif-deposit CGI script. |
2241625.cif 2241625.hkl |
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