Information card for entry 2230947

Structure parameters

• Chemical name: 2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothiazol-3-ium bromide monohydrate
• Formula: C12 H11 Br N2 O2 S
• Calculated formula: C12 H11 Br N2 O2 S
• SMILES: s1c([nH+]c2c1cccc2)c1c(=O)[nH]ccc1.[Br-].O
• Title of publication: 2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothiazol-3-ium bromide monohydrate
• Authors of publication: Potgieter, Kim; Gerber, Thomas; Betz, Richard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1697
• a: 5.648 ± 0.0002 Å
• b: 9.99 ± 0.0003 Å
• c: 11.207 ± 0.0003 Å
• α: 88.808 ± 0.001°
• β: 83.098 ± 0.001°
• γ: 87.914 ± 0.001°
• Cell volume: 627.25 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0163
• Residual factor for significantly intense reflections: 0.0158
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes