Information card for entry 7118220

Structure parameters

• Formula: C36 H26 Br2 O4
• Calculated formula: C36 H26 Br2 O4
• SMILES: Brc1ccc(C(=O)/C=C/c2c(/C=C/[C@H]3OC(=O)[C@@H]4[C@H]3c3c([C@@H]4CC(=O)c4ccc(Br)cc4)cccc3)cccc2)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: Wang, Zhan-Yong; Ding, Ya-Li; Wang, Gang; Cheng, Ying
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 788 - 791
• a: 5.5911 ± 0.0018 Å
• b: 13.004 ± 0.004 Å
• c: 40.623 ± 0.013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2953.6 ± 1.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No