Information card for entry 2213217

Structure parameters

• Chemical name: (2SR,5SR,6SR)-Ethyl 5-[(4-chlorophenyl)sulfanyl]-2,6-bis(4-fluorophenyl)- 4-hydroxy-1,2,5,6-tetrahydropyridine-3-carboxylate
• Formula: C26 H22 Cl F2 N O3 S
• Calculated formula: C26 H22 Cl F2 N O3 S
• SMILES: [C@@H]1(C(=C([C@H]([C@H](c2ccc(cc2)F)N1)Sc1ccc(cc1)Cl)O)C(=O)OCC)c1ccc(cc1)F.[C@H]1(C(=C([C@@H]([C@@H](c2ccc(cc2)F)N1)Sc1ccc(cc1)Cl)O)C(=O)OCC)c1ccc(cc1)F
• Title of publication: (2<i>SR</i>,5<i>SR</i>,6<i>SR</i>)-Ethyl 5-[(4-chlorophenyl)sulfanyl]-2,6-bis(4-fluorophenyl)-4-hydroxy-1,2,5,6-tetrahydropyridine-3-carboxylate
• Authors of publication: J. Suresh; Kumar, R. Suresh; S. Perumal; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2140 - o2141
• a: 10.1341 ± 0.0009 Å
• b: 13.829 ± 0.0013 Å
• c: 17.9627 ± 0.0015 Å
• α: 90°
• β: 103.729 ± 0.017°
• γ: 90°
• Cell volume: 2445.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1251
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes