Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241636
Preview
| Coordinates | 2241636.cif |
|---|---|
| Structure factors | 2241636.hkl |
| Original IUCr paper | HTML |
| Common name | Creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate |
|---|---|
| Chemical name | 2-Amino-1-methyl-4-oxo-4,5-dihydro-1<i>H</i>- imidazol-3-ium 5-(2,4-dinitrophenyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate monohydrate |
| Formula | C16 H19 N7 O9 |
| Calculated formula | C16 H19 N7 O9 |
| SMILES | O=N(=O)c1cc(N(=O)=O)c(cc1)C1=C([O-])N(C(=O)N(C1=O)C)C.O=C1NC(=[N+](C1)C)N.O |
| Title of publication | Crystal structure of creatininium 5-(2,4-dinitrophenyl)-1,3-dimethylbarbiturate monohydrate: a potential anticonvulsant agent |
| Authors of publication | Poornima Devi, Ponnusamy; Kalaivani, Doraisamyraja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 5 |
| Pages of publication | 620 - 623 |
| a | 12.6926 ± 0.0003 Å |
| b | 7.3093 ± 0.0002 Å |
| c | 20.6213 ± 0.0005 Å |
| α | 90° |
| β | 100.42 ± 0.004° |
| γ | 90° |
| Cell volume | 1881.57 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0869 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1371 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181917 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/16. |
2241636.cif 2241636.hkl |
| 181823 | 2016-04-06 | cif/ hkl/ Adding structures of 2241636 via cif-deposit CGI script. |
2241636.cif 2241636.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.