Information card for entry 2215263

Structure parameters

• Chemical name: (4<i>RS</i>,6<i>SR</i>)-2-Amino-4-(4-methoxyphenyl)-6-phenyl-5,6-dihydro- 4<i>H</i>-[1,3]thiazin-3-ium chloride
• Formula: C17 H19 Cl N2 O S
• Calculated formula: C17 H19 Cl N2 O S
• SMILES: c1(ccc(cc1)OC)[C@H]1C[C@@H](c2ccccc2)SC(=[NH+]1)N.[Cl-].c1(ccc(cc1)OC)[C@@H]1C[C@H](c2ccccc2)SC(=[NH+]1)N.[Cl-]
• Title of publication: (4<i>RS</i>,6<i>SR</i>)-2-Amino-4-(4-methoxyphenyl)-6-phenyl-5,6-dihydro-4<i>H</i>-1,3-thiazin-3-ium chloride
• Authors of publication: Lin Lin; Jie-Ping Wan; Cui-Rong Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3842 - o3842
• a: 8.4686 ± 0.0011 Å
• b: 18.341 ± 0.002 Å
• c: 11.1313 ± 0.0014 Å
• α: 90°
• β: 102.971 ± 0.002°
• γ: 90°
• Cell volume: 1684.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes