Information card for entry 2242654

Structure parameters

• Chemical name: <i>meso</i>-3,3'-(1,4-Phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
• Formula: C26 H24 N2 O2 S2
• Calculated formula: C26 H24 N2 O2 S2
• SMILES: S1[C@@H](N(C(=O)CC1)c1ccc(N2[C@@H](SCCC2=O)c2ccccc2)cc1)c1ccccc1
• Title of publication: Crystal structure of <i>meso</i>-3,3'-(1,4-phenylene)bis(2-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
• Authors of publication: Yennawar, Hemant P.; Moyer, Quentin J.; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1497 - 1499
• a: 7.08 ± 0.002 Å
• b: 13.017 ± 0.004 Å
• c: 12.093 ± 0.003 Å
• α: 90°
• β: 98.289 ± 0.006°
• γ: 90°
• Cell volume: 1102.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0761
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes