Information card for entry 7221633

Structure parameters

• Chemical name: 4-(4-chlorobenzoyl)-5-(methylthio)-thiophen-2(2H)-one
• Formula: C12 H9 Cl O2 S2
• Calculated formula: C12 H9 Cl O2 S2
• SMILES: c1(ccc(cc1)C(=O)C1=C(SCC1=O)SC)Cl
• 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: 12.2624 ± 0.0008 Å
• b: 13.4433 ± 0.0009 Å
• c: 7.9968 ± 0.0005 Å
• α: 90°
• β: 106.168 ± 0.001°
• γ: 90°
• Cell volume: 1266.11 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No