Information card for entry 4033518

Structure parameters

• Formula: C28 H27 N O5 S
• Calculated formula: C28 H27 N O5 S
• SMILES: S(=O)(=O)(N1C(Cc2cc(ccc12)C(=O)C)C(=C\c1ccccc1)/C(=O)OCC)c1ccc(cc1)C
• 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: 15.4536 ± 0.0015 Å
• b: 12.9941 ± 0.0012 Å
• c: 24.233 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4866.1 ± 0.8 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No