Information card for entry 7127362

Structure parameters

• Formula: C26 H23 Br F3 N O5
• Calculated formula: C26 H23 Br F3 N O5
• SMILES: Brc1ccc(CC2=C(C(=O)N(C2=O)C(=O)OC(C)(C)C)[C@H](CC(=O)c2ccccc2)C(F)(F)F)cc1
• Title of publication: Organocatalytic asymmetric tandem α-functionalization/1,3-proton shift reaction of benzylidene succinimides with β-trifluoromethyl enones.
• Authors of publication: Zhang, Xia-Yan; You, Yong; Wang, Zhen-Hua; Zhao, Jian-Qiang; Yuan, Wei-Cheng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 87
• Pages of publication: 13449 - 13452
• a: 8.78349 ± 0.00014 Å
• b: 25.2447 ± 0.0004 Å
• c: 11.5445 ± 0.0002 Å
• α: 90°
• β: 92.4781 ± 0.0016°
• γ: 90°
• Cell volume: 2557.44 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No