Information card for entry 2210304

Structure parameters

• Chemical name: (4RS,6SR)2-amino-6-phenyl-4-p-tolyl-5,6-dihydro-4H-1,3-thiazin-3-ium chloride
• Formula: C17 H19 Cl N2 S
• Calculated formula: C17 H19 Cl N2 S
• SMILES: [C@H]1(C[C@H](c2ccc(cc2)C)[NH+]=C(N)S1)c1ccccc1.[Cl-].[C@@H]1(C[C@@H](c2ccc(cc2)C)[NH+]=C(N)S1)c1ccccc1.[Cl-]
• Title of publication: (4<i>RS</i>,6<i>SR</i>)-2-Amino-6-phenyl-4-<i>p</i>-tolyl-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride
• Authors of publication: Jie-Ping Wan; Dan-Hua Wang; Hui Xu; Cui-Rong Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3667 - o3669
• a: 12.0026 ± 0.0015 Å
• b: 14.5838 ± 0.0017 Å
• c: 18.364 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3214.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes