Information card for entry 2213046

Structure parameters

• Chemical name: 3-Hydroxy-2-methylisothiazolium chloride monohydrate
• Formula: C4 H8 Cl N O2 S
• Calculated formula: C4 H8 Cl N O2 S
• SMILES: [Cl-].s1[n+](c(O)cc1)C.O
• Title of publication: 3-Hydroxy-2-methylisothiazolium chloride monohydrate: an intermolecular three-dimensional network <i>via</i> O—H···O and O—H···Cl hydrogen bonds
• Authors of publication: Kato, Masaru; Fujihara, Takashi; Yano, Daisaku; Nagasawa, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1839 - o1841
• a: 6.0291 ± 0.0006 Å
• b: 8.242 ± 0.0008 Å
• c: 14.7222 ± 0.0014 Å
• α: 90°
• β: 91.921 ± 0.002°
• γ: 90°
• Cell volume: 731.16 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes