Information card for entry 2017885

Structure parameters

• Chemical name: 2-(4-hydroxy-2,6-dimethylanilino)-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride
• Formula: C12 H17 Cl N2 O S
• Calculated formula: C12 H17 Cl N2 O S
• SMILES: S1C(=[NH+]c2c(cc(O)cc2C)C)NCCC1.[Cl-]
• Title of publication: Polymorphism in 2-(4-hydroxy-2,6-dimethylanilino)-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride
• Authors of publication: Gutierrez, Julio; Eisenberg, Rodney; Herrensmith, Gabrielle; Tobin, Thomas; Li, Tonglei; Long, Sihui
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o593 - o595
• a: 6.9961 ± 0.0001 Å
• b: 7.9421 ± 0.0001 Å
• c: 13.0864 ± 0.0002 Å
• α: 73.3925 ± 0.0006°
• β: 84.1579 ± 0.0006°
• γ: 70.8388 ± 0.0006°
• Cell volume: 658.168 ± 0.016 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0304
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes