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Information card for entry 2240719
Preview
| Coordinates | 2240719.cif |
|---|---|
| Structure factors | 2240719.hkl |
| Original IUCr paper | HTML |
| Common name | 4-[(5-methylisoxazol-3-yl)aminosulfonyl]anilinium 3,5-dinitrosalicylate |
|---|---|
| Chemical name | 4-{[(5-Methylisoxazol-3-yl)amino]sulfonyl}anilinium 2-hydroxy-3,5-dinitrobenzoate |
| Formula | C17 H15 N5 O10 S |
| Calculated formula | C17 H15 N5 O10 S |
| SMILES | S(=O)(=O)(Nc1noc(c1)C)c1ccc([NH3+])cc1.[O-]C(=O)c1c(O)c(N(=O)=O)cc(N(=O)=O)c1 |
| Title of publication | Crystal structure of 4-[(5-methylisoxazol-3-yl)aminosulfonyl]anilinium 3,5-dinitrosalicylate |
| Authors of publication | Malathy, Sevaiyan; Nirmalram, Jeyaraman Selvaraj; Muthiah, Packianathan Thomas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 618 - 620 |
| a | 8.5551 ± 0.0001 Å |
| b | 10.5 ± 0.0002 Å |
| c | 12.7576 ± 0.0003 Å |
| α | 106.463 ± 0.001° |
| β | 100.913 ± 0.001° |
| γ | 108.272 ± 0.001° |
| Cell volume | 993.72 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| 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 |
|---|---|---|---|
| 181907 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07 |
2240719.cif 2240719.hkl |
| 136878 | 2015-05-18 | cif/ hkl/ Adding structures of 2240719 via cif-deposit CGI script. |
2240719.cif 2240719.hkl |
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Users of the data should acknowledge the original authors of the
structural data.