Information card for entry 4035576

Structure parameters

• Formula: C29 H25 N O3 S
• Calculated formula: C29 H25 N O3 S
• SMILES: S(CC)C(=O)c1c(c(oc1C)C1N(C(=O)c2ccccc12)Cc1ccccc1)c1ccccc1
• Title of publication: Access to Multisubstituted Furan-3-carbothioates via Cascade Annulation of α-Oxo Ketene Dithioacetals with Isoindoline-1,3-dione-Derived Propargyl Alcohols.
• Authors of publication: Bai, Li-Gang; Chen, Ming-Tao; Xiao, Dong-Rong; Zhao, Liu-Bin; Luo, Qun-Li
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 7648 - 7658
• a: 15.9281 ± 0.0005 Å
• b: 17.8665 ± 0.0006 Å
• c: 24.3461 ± 0.0009 Å
• α: 100.205 ± 0.003°
• β: 108.698 ± 0.003°
• γ: 106.474 ± 0.003°
• Cell volume: 6013 ± 0.4 ų
• Cell temperature: 290.89 ± 0.1 K
• Ambient diffraction temperature: 290.89 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.192
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.2657
• Weighted residual factors for all reflections included in the refinement: 0.4348
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No