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Information card for entry 2243329
Preview
| Coordinates | 2243329.cif |
|---|---|
| Structure factors | 2243329.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2<i>H</i>,4<i>H</i>-1,2,3-oxathiazin-3-ide |
|---|---|
| Formula | C9 H11 N3 O5 S |
| Calculated formula | C9 H11 N3 O5 S |
| SMILES | S1(=O)([O-])OC(=CC(=O)N=1)C.Oc1c([nH+]ccc1)N |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 2-amino-3-hydroxypyridin-1-ium 6-methyl-2,2,4-trioxo-2<i>H</i>,4<i>H</i>-1,2,3-oxathiazin-3-ide |
| Authors of publication | Kansiz, Sevgi; Faizi, Md. Serajul Haque; Aydin, Tansu Merve; Dege, Necmi; Icbudak, Hasan; Golenya, Irina A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| Pages of publication | 572 - 575 |
| a | 7.1676 ± 0.0005 Å |
| b | 9.1175 ± 0.0007 Å |
| c | 10.1554 ± 0.0008 Å |
| α | 66.174 ± 0.006° |
| β | 80.225 ± 0.006° |
| γ | 71.803 ± 0.006° |
| Cell volume | 576.01 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0473 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1143 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249819 (current) | 2020-03-28 | cif/ hkl/ Adding structures of 2243329 via cif-deposit CGI script. |
2243329.cif 2243329.hkl |
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