Information card for entry 2006555

Structure parameters

• Chemical name: 3-cyano-6-(4'-methoxyphenyl)-5-methyl-4-methylthio-2-pyranone
• Formula: C15 H13 N O3 S
• Calculated formula: C15 H13 N O3 S
• SMILES: S(c1c(c(oc(=O)c1C#N)c1ccc(OC)cc1)C)C
• Title of publication: 3-Cyano-6-(4-methoxyphenyl)-5-methyl-4-methylthio-2<i>H</i>-pyran-2-one
• Authors of publication: Azim, Abul; 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: 1436 - 1438
• a: 12.5744 ± 0.0004 Å
• b: 7.4608 ± 0.0002 Å
• c: 14.4604 ± 0.0004 Å
• α: 90°
• β: 90.304 ± 0.001°
• γ: 90°
• Cell volume: 1356.58 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0635
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections: 0.11
• Weighted residual factors for significantly intense reflections: 0.1004
• Goodness-of-fit parameter for all reflections: 1.177
• Goodness-of-fit parameter for significantly intense reflections: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No