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Information card for entry 2240797
Preview
| Coordinates | 2240797.cif |
|---|---|
| Structure factors | 2240797.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Methylmorpholin-4-ium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate |
|---|---|
| Formula | C17 H20 N6 O10 |
| Calculated formula | C17 H20 N6 O10 |
| SMILES | c1(cc(c(c(c1)N(=O)=O)C1=C([O-])N(C(=O)N(C1=O)C)C)N(=O)=O)N(=O)=O.C1COCC[NH+]1C |
| Title of publication | Crystal structure and biological evaluation of 4-methylmorpholin-4-ium 1,3-dimethyl-2,6-dioxo-5-(2,4,6-trinitrophenyl)-1,2,3,6-tetrahydropyrimidin-4-olate |
| Authors of publication | Gomathi, Jeganathan; Kalaivani, Doraisamyraja |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 723 - 725 |
| a | 12.0335 ± 0.0002 Å |
| b | 12.5495 ± 0.0002 Å |
| c | 14.2095 ± 0.0003 Å |
| α | 90° |
| β | 110.619 ± 0.001° |
| γ | 90° |
| Cell volume | 2008.38 ± 0.06 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 | 0.0379 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240797.cif 2240797.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240797.cif 2240797.hkl |
| 137558 | 2015-05-30 | cif/ hkl/ Adding structures of 2240797 via cif-deposit CGI script. |
2240797.cif 2240797.hkl |
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Users of the data should acknowledge the original authors of the
structural data.