Information card for entry 2243857

Structure parameters

• Chemical name: Ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]pyridin-2-yl}sulfanyl)acetate
• Formula: C21 H20 N2 O3 S
• Calculated formula: C21 H20 N2 O3 S
• SMILES: S(c1nc(c(c(c1C#N)/C=C/c1ccccc1)C(=O)C)C)CC(=O)OCC
• Title of publication: Crystal structure and Hirshfeld surface analysis of ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(<i>E</i>)-2-phenylethenyl]pyridin-2-yl}sulfanyl)acetate
• Authors of publication: Al-Waleedy, Safiyyah A. H.; Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Abbady, Mohamed S.; Bakhite, Etify A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 7
• Pages of publication: 730 - 733
• a: 10.7365 ± 0.0004 Å
• b: 9.759 ± 0.0003 Å
• c: 18.56 ± 0.0007 Å
• α: 90°
• β: 90.066 ± 0.001°
• γ: 90°
• Cell volume: 1944.67 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes