Information card for entry 2218466

Structure parameters

• Common name: xylazine hydrochloride monohydrate
• Chemical name: <i>N</i>-(2,6-Dimethylanilino)-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride monohydrate
• Formula: C12 H19 Cl N2 O S
• Calculated formula: C12 H19 Cl N2 O S
• SMILES: S1CCC[NH+]=C1Nc1c(cccc1C)C.[Cl-].O
• Title of publication: <i>N</i>-(2,6-Dimethylanilino)-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride monohydrate
• Authors of publication: Veidis, Mikelis V.; Orola, Liana; Arajs, Reinis
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1062
• a: 13.4546 ± 0.0002 Å
• b: 8.6547 ± 0.0001 Å
• c: 12.7732 ± 0.0002 Å
• α: 90°
• β: 109.21 ± 0.002°
• γ: 90°
• Cell volume: 1404.56 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0347
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0147
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes