Information card for entry 7118480

Structure parameters

• Formula: C36 H26 Br2 O4
• Calculated formula: C36 H26 Br2 O4
• SMILES: Brc1ccc(cc1)C(=O)/C=C\c1ccccc1/C=C/[C@H]1OC(=O)[C@@H]2[C@H]1c1ccccc1[C@@H]2CC(=O)c1ccc(Br)cc1
• Title of publication: Chiral N-heterocyclic carbene/Lewis acid cooperative catalysis of the reaction of 2-aroylvinylcinnamaldehydes: a switch of the reaction pathway by Lewis acid activation
• Authors of publication: Zhan-Yong Wang; Ya-Li Ding; Gang Wang; Ying Cheng
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 788
• a: 5.6288 ± 0.0011 Å
• b: 12.578 ± 0.003 Å
• c: 41.669 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2950.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No