Information card for entry 4033517

Structure parameters

• Formula: C26 H24 Br N O4 S
• Calculated formula: C26 H24 Br N O4 S
• SMILES: Brc1cc2CC(N(S(=O)(=O)c3ccc(cc3)C)c2cc1)C(=C\c1ccccc1)/C(=O)OCC
• Title of publication: Vinylogous Elimination/Heck Coupling/Allylation Domino Reactions: Access to 2-Substituted 2,3-Dihydrobenzofurans and Indolines.
• Authors of publication: Yang, Jianguo; Mo, Hanjie; Jin, Xiuxiu; Cao, Dongdong; Wu, Haijian; Chen, Di; Wang, Zhiming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2592 - 2600
• a: 14.0516 ± 0.001 Å
• b: 12.5217 ± 0.0009 Å
• c: 15.0866 ± 0.0011 Å
• α: 90°
• β: 117.487 ± 0.001°
• γ: 90°
• Cell volume: 2354.8 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 6
• 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: 0.052
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No