Information card for entry 2006571

Structure parameters

• Chemical name: 3-cyano-6-(2'-methoxyphenyl)-4-methylthio-2-pyranone
• Formula: C14 H11 N O3 S
• Calculated formula: C14 H11 N O3 S
• SMILES: S(c1c(c(=O)oc(c1)c1ccccc1OC)C#N)C
• Title of publication: 3-Cyano-6-(2-methoxyphenyl)-4-methylthio-2<i>H</i>-pyran-2-one
• Authors of publication: Malhotra, Sanjay; Parmar, Virinder S; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1442 - 1444
• a: 9.1163 ± 0.0009 Å
• b: 16.05 ± 0.002 Å
• c: 8.705 ± 0.0008 Å
• α: 90°
• β: 99.608 ± 0.002°
• γ: 90°
• Cell volume: 1255.8 ± 0.2 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.06
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.1232
• Weighted residual factors for significantly intense reflections: 0.1124
• Goodness-of-fit parameter for all reflections: 0.992
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes