Information card for entry 2242303

Structure parameters

• Common name: (1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-(acetylamino)-4-oxo-2,3-diphenyl-1,3-\ thiazinan-1-ium-1-olate
• Chemical name: (1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-Acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate
• Formula: C18 H18 N2 O3 S
• Calculated formula: C18 H18 N2 O3 S
• SMILES: [C@H]1(c2ccccc2)N(C(=O)[C@H](CS1=O)NC(=O)C)c1ccccc1
• Title of publication: Crystal structure of (1<i>S</i>,2<i>S</i>,5<i>R</i>)-5-acetylamino-4-oxo-2,3-diphenyl-1,3-thiazinan-1-ium-1-olate
• Authors of publication: Yennawar, Hemant P.; Noble, Duncan J.; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 10
• Pages of publication: 1417 - 1420
• a: 12.872 ± 0.006 Å
• b: 10.139 ± 0.005 Å
• c: 13.46 ± 0.006 Å
• α: 90°
• β: 103.104 ± 0.009°
• γ: 90°
• Cell volume: 1710.9 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes