Information card for entry 2015782

Structure parameters

• Chemical name: ethyl 2,6-bis(4-fluorophenyl)-4-hydroxy-5-(4-methylphenylsulfanyl)pyridine-3- carboxylate
• Formula: C27 H21 F2 N O3 S
• Calculated formula: C27 H21 F2 N O3 S
• SMILES: S(c1c(O)c(c(nc1c1ccc(F)cc1)c1ccc(F)cc1)C(=O)OCC)c1ccc(cc1)C
• Title of publication: Ethyl 4-hydroxy-2,6-diphenyl-5-(phenylsulfanyl)pyridine-3-carboxylate and ethyl 2,6-bis(4-fluorophenyl)-4-hydroxy-5-(4-methylphenylsulfanyl)pyridine-3-carboxylate: supramolecular aggregation through C—H···O, C—H···F and C—H···π interactions
• Authors of publication: J. Suresh; R. Suresh Kumar; S. Perumal; A. Mostad; S. Natarajan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o141 - o144
• a: 12.092 ± 0.001 Å
• b: 10.489 ± 0.001 Å
• c: 18.496 ± 0.002 Å
• α: 90°
• β: 94.78 ± 0.01°
• γ: 90°
• Cell volume: 2337.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0778
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes