Information card for entry 7221634

Structure parameters

• Chemical name: 4-(4-ethylbenzoyl)-5-(methylthio)thiophen-2,3-dione
• Formula: C14 H12 O3 S2
• Calculated formula: C14 H12 O3 S2
• Title of publication: Efficient synthesis of polyfunctionalized thiophene-2,3-diones and thiophen-3(2H)-ones using β-oxodithioesters
• Authors of publication: Madabhushi, Sridhar; Kurva, Srinivas; Sriramoju, Vinodkumar; Nanubolu, Jagadeesh babu; Cirandur, Suresh Reddy
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.7321 ± 0.0015 Å
• b: 8.788 ± 0.002 Å
• c: 13.769 ± 0.004 Å
• α: 99.381 ± 0.005°
• β: 101.216 ± 0.004°
• γ: 90.696 ± 0.004°
• Cell volume: 670.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2068
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No