Information card for entry 1544439

Structure parameters

• Chemical name: Ethyl {[5-acetyl-3-cyano-4-(4-methoxyphenyl)-6-methylpyridin-2-yl]sulfanyl}acetate
• Formula: C20 H20 N2 O4 S
• Calculated formula: C20 H20 N2 O4 S
• SMILES: S(CC(=O)OCC)c1nc(c(c(c1C#N)c1ccc(OC)cc1)C(=O)C)C
• Title of publication: Ethyl {[5-acetyl-3-cyano-4-(4-methoxyphenyl)-6-methylpyridin-2-yl]sulfanyl}acetate
• Authors of publication: Al-Taifi, Elham A.; Kaur, Manpreet; Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161715
• a: 13.4883 ± 0.0002 Å
• b: 8.23273 ± 0.00016 Å
• c: 16.8923 ± 0.0003 Å
• α: 90°
• β: 93.8 ± 0.0017°
• γ: 90°
• Cell volume: 1871.69 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes