Information card for entry 2015781

Structure parameters

• Chemical name: Ethyl 4-hydroxy-2,6-diphenyl-5-(phenylsulfanyl)pyridine-3-carboxylate
• Formula: C26 H21 N O3 S
• Calculated formula: C26 H21 N O3 S
• SMILES: S(c1c(O)c(c(nc1c1ccccc1)c1ccccc1)C(=O)OCC)c1ccccc1
• 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: 10.3728 ± 0.0002 Å
• b: 17.1008 ± 0.0004 Å
• c: 12.9444 ± 0.0003 Å
• α: 90°
• β: 111.041 ± 0.001°
• γ: 90°
• Cell volume: 2143.02 ± 0.08 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes