Information card for entry 2212531

Structure parameters

• Chemical name: (2RS,5RS,6RS)-Ethyl 4-hydroxy-2,6-di-p-tolyl-5-p-tolylsulfanyl- 1,2,5,6-tetrahydropyridine-3-carboxylate
• Formula: C29 H31 N O3 S
• Calculated formula: C29 H31 N O3 S
• SMILES: [C@@H]1(C(=C([C@H]([C@H](c2ccc(cc2)C)N1)Sc1ccc(cc1)C)O)C(=O)OCC)c1ccc(cc1)C.[C@H]1(C(=C([C@@H]([C@@H](c2ccc(cc2)C)N1)Sc1ccc(cc1)C)O)C(=O)OCC)c1ccc(cc1)C
• Title of publication: (2<i>RS</i>,5<i>RS</i>,6<i>RS</i>)-Ethyl 4-hydroxy-2,6-di-<i>p</i>-tolyl-5-<i>p</i>-tolylsulfanyl-1,2,5,6-tetrahydropyridine-3-carboxylate
• Authors of publication: J. Suresh; R. Suresh Kumar; S. Perumal; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1375 - o1376
• a: 12.7293 ± 0.0007 Å
• b: 10.4916 ± 0.0012 Å
• c: 39.6468 ± 0.001 Å
• α: 90°
• β: 96.99 ± 0.011°
• γ: 90°
• Cell volume: 5255.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes