Information card for entry 7154772

Structure parameters

• Formula: C24 H24 O3 S4
• Calculated formula: C24 H24 O3 S4
• SMILES: s1c(c(c(C(=O)c2ccc(OC)cc2)c1SCC)C(=S)SCC)c1ccc(OC)cc1
• Title of publication: Metal-free Brønsted acid mediated synthesis of fully substituted thiophenes via chemo- and regioselective intramolecular cyclization of α,α'-bis(β-oxodithioesters) at room temperature.
• Authors of publication: Ramulu, B. Janaki; Koley, Suvajit; Singh, Maya Shankar
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 434 - 439
• a: 8.0622 ± 0.0003 Å
• b: 8.0832 ± 0.0005 Å
• c: 19.3119 ± 0.0011 Å
• α: 96.786 ± 0.005°
• β: 92.066 ± 0.004°
• γ: 103.632 ± 0.004°
• Cell volume: 1211.84 ± 0.11 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: 0.0797
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1714
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No