Information card for entry 2212099

Structure parameters

• Chemical name: Ethyl 2,6-bis(4-chlorophenyl)-4-hydroxy-5-phenyl-1,2,5,6-tetrahydropyridine- 3-carboxylate
• Formula: C26 H23 Cl2 N O3 S
• Calculated formula: C26 H23 Cl2 N O3 S
• SMILES: [C@@H]1(C(=C([C@@H]([C@@H](c2ccc(cc2)Cl)N1)Sc1ccccc1)O)C(=O)OCC)c1ccc(cc1)Cl.[C@H]1(C(=C([C@H]([C@H](c2ccc(cc2)Cl)N1)Sc1ccccc1)O)C(=O)OCC)c1ccc(cc1)Cl
• Title of publication: Ethyl 2,6-bis(4-chlorophenyl)-4-hydroxy-5-phenyl-1,2,5,6-tetrahydropyridine-3-carboxylate: supramolecular aggregation through N—H···Cl, C—H···Cl, C—H···S and C—H···π interactions
• 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: 2
• Pages of publication: o777 - o779
• a: 18.8708 ± 0.0004 Å
• b: 5.7702 ± 0.0002 Å
• c: 22.4409 ± 0.0006 Å
• α: 90°
• β: 95.135 ± 0.008°
• γ: 90°
• Cell volume: 2433.74 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1919
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2136
• Weighted residual factors for all reflections included in the refinement: 0.2807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes