Information card for entry 2243968

Structure parameters

• Common name: (<i>R</i>*,<i>R</i>*)-2,2'-(1,4-Phenylene)bis(3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
• Chemical name: (<i>R</i>,<i>R</i>)/(<i>S</i>,<i>S</i>)-2,2'-(1,4-Phenylene)bis(3-phenyl-3,4,5,6-tetrahydro-2<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)c1ccccc1)c1ccc(cc1)[C@H]1SCCC(=O)N1c1ccccc1.S1[C@H](N(C(=O)CC1)c1ccccc1)c1ccc(cc1)[C@@H]1SCCC(=O)N1c1ccccc1
• Title of publication: Synthesis and crystal structure of racemic (<i>R</i>*,<i>R</i>*)-2,2'-(1,4-phenylene)bis(3-phenyl-2,3,5,6-tetrahydro-4<i>H</i>-1,3-thiazin-4-one)
• Authors of publication: Yennawar, Hemant P.; Medica, Joseph J.; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 1263 - 1266
• a: 9.6963 ± 0.0003 Å
• b: 17.6307 ± 0.0004 Å
• c: 25.7044 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4394.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes