Information card for entry 1512595

Structure parameters

• Formula: C19 H14 O2 S3
• Calculated formula: C19 H14 O2 S3
• SMILES: S1SC(SC)=C(C1=CC(=O)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Palladium Catalyzed Oxidative Coupling of α-Enolic Dithioesters: A New Entry to 3,4,5-Trisubstituted 1,2-Dithiolesviaa Double Activation Strategy
• Authors of publication: Chowdhury, Sushobhan; Chanda, Tanmoy; Koley, Suvajit; Ramulu, B. Janaki; Jones, Raymond C. F.; Singh, Maya Shankar
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 20
• Pages of publication: 5386
• a: 7.9941 ± 0.0009 Å
• b: 11.2961 ± 0.0011 Å
• c: 11.4612 ± 0.0014 Å
• α: 61.296 ± 0.011°
• β: 87.362 ± 0.009°
• γ: 74.901 ± 0.009°
• Cell volume: 872.6 ± 0.2 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: 0.0799
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 0.895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No