Information card for entry 2243329

Structure parameters

• 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 ų
• 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