Information card for entry 2004355

Structure parameters

• Chemical name: 6-(3-methoxyphenyl)-4-methylthio-2-oxo-2H-1-pyran-3-carbonitrile
• Formula: C14 H11 N O3 S
• Calculated formula: C14 H11 N O3 S
• SMILES: S(c1c(c(=O)oc(c1)c1cccc(OC)c1)C#N)C
• Title of publication: 3-Cyano-6-(3-methoxyphenyl)-4-methylthio-2-pyranone
• Authors of publication: Kumar, A.; Kumar, N.; Parmar, V. S.; Errington, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 1
• Pages of publication: 127 - 129
• a: 29.321 ± 0.023 Å
• b: 18.671 ± 0.017 Å
• c: 4.693 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2569 ± 3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections: 0.1666
• Weighted residual factors for significantly intense reflections: 0.118
• Goodness-of-fit parameter for all reflections: 1.105
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No