Information card for entry 2242408

Structure parameters

• Chemical name: <i>rac</i>-2-(4-Nitrophenyl)-3-phenyl-3,4,5,6-tetrahydro-2<i>H</i>-1,3-thiazin-4-one
• Formula: C16 H14 N2 O3 S
• Calculated formula: C16 H14 N2 O3 S
• SMILES: [C@H]1(c2cc(ccc2)N(=O)=O)N(C(=O)CCS1)c1ccccc1
• Title of publication: Spontaneous resolution and crystal structure of (2<i>S</i>)-2-(3-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one; crystal structure of <i>rac</i>-2-(4-nitrophenyl)-3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one
• Authors of publication: Yennawar, Hemant P.; Bradley, Heather G.; Perhonitch, Kristen C.; Reppert, Haley E.; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• Pages of publication: 454 - 457
• a: 8.6877 ± 0.0017 Å
• b: 9.6547 ± 0.0019 Å
• c: 18.137 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1521.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes