Information card for entry 2241875

Structure parameters

• Chemical name: <i>rac</i>-2,3-Diphenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one 1-oxide
• Formula: C16 H15 N O2 S
• Calculated formula: C16 H15 N O2 S
• SMILES: S1(=O)C(N(C(=O)CC1)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of <i>rac</i>-2,3-diphenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one 1-oxide
• Authors of publication: Yennawar, Hemant P.; Yang, Ziwei; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1541 - 1543
• a: 10.547 ± 0.004 Å
• b: 17.317 ± 0.006 Å
• c: 7.592 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1386.6 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes