Information card for entry 1562379

Structure parameters

• Chemical name: Trans-3-Butyl-3-chloro-2-(4-chlorophenyl)-1-tosyl-2,3-dihydrobenzofuro [3,2-b]pyridin-4(1H)-one
• Formula: C28 H25 Cl2 N O4 S
• Calculated formula: C28 H25 Cl2 N O4 S
• SMILES: Cl[C@@]1(C(=O)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(cc2)C)[C@H]1c1ccc(Cl)cc1)CCCC.Cl[C@]1(C(=O)c2oc3ccccc3c2N(S(=O)(=O)c2ccc(cc2)C)[C@@H]1c1ccc(Cl)cc1)CCCC
• Title of publication: An Unusual Formal Migrative Cycloaddition of Aurone-derived Azadienes: Synthesis of Benzofuran-fused Nitrogen Heterocycles
• Authors of publication: Feng, Qiang; Wu, An; Zhang, Xinhao; Song, Lijuan; Sun, Jianwei
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.7086 ± 0.0004 Å
• b: 10.8936 ± 0.0005 Å
• c: 11.8325 ± 0.0006 Å
• α: 78.43 ± 0.004°
• β: 66.115 ± 0.004°
• γ: 79.274 ± 0.003°
• Cell volume: 1227.96 ± 0.1 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No