Information card for entry 2200287

Structure parameters

• Common name: 2-(3-cyano-coumarin-4-yl)-1-(4-methylthiophenyl)ethene
• Chemical name: 4-[2-(4-Methylthiophenyl)ethenyl]-2-oxo-2H-1-benzopyran-3-carbonitrile
• Formula: C19 H13 N O2 S
• Calculated formula: C19 H13 N O2 S
• SMILES: o1c(=O)c(c(c2ccccc12)/C=C/c1ccc(cc1)SC)C#N
• Title of publication: 3-Cyano-4-[2-(4-methylthiophenyl)ethenyl]-2<i>H</i>-1-benzopyran-2-one
• Authors of publication: Vijayalakshmi, L.; Parthasarathi, V.; Varu, Bharat; Shah, Anamik
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o436 - o438
• a: 7.783 ± 0.003 Å
• b: 7.8653 ± 0.001 Å
• c: 25.61 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1567.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes