Information card for entry 2008332

Structure parameters

• Chemical name: 3-Cyano-5-(4-methoxybenzyl)-6-(4-methoxyphenyl)-4-methylthio-2H-pyran-2-one
• Formula: C22 H19 N O4 S
• Calculated formula: C22 H19 N O4 S
• SMILES: S(c1c(c(=O)oc(c1Cc1ccc(OC)cc1)c1ccc(OC)cc1)C#N)C
• Title of publication: 3-Cyano-5-(4-methoxybenzyl)-6-(4-methoxyphenyl)-4-methylthio-2<i>H</i>-pyran-2-one
• Authors of publication: Kumar, Rajesh; Parmar, Virinder S.; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 561 - 563
• a: 20.5254 ± 0.0013 Å
• b: 15.1311 ± 0.001 Å
• c: 6.1276 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1903.1 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes