Information card for entry 7153644

Structure parameters

• Formula: C43 H32 Br2 Cl2 O4
• Calculated formula: C43 H32 Br2 Cl2 O4
• SMILES: Brc1ccc(C(=O)[C@H]2[C@H]([C@H]3[C@@H]4C(=O)OC(=C[C@@H]4c4c3cccc4)c3ccccc3)c3c([C@@H]2CC(=O)c2ccc(Br)cc2)cccc3)cc1.ClCCl.Brc1ccc(C(=O)[C@@H]2[C@@H]([C@@H]3[C@H]4C(=O)OC(=C[C@H]4c4c3cccc4)c3ccccc3)c3c([C@H]2CC(=O)c2ccc(Br)cc2)cccc3)cc1.ClCCl
• Title of publication: N-Heterocyclic carbene-catalyzed cascade reaction of 2-aroylvinylcinnamaldehydes with 2-aroylvinylchalcones: rapid assembly of six contiguous stereogenic centers with high diastereoselectivity.
• Authors of publication: Fan, Xing-Wen; Cheng, Ying
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 123 - 131
• a: 11.5778 ± 0.001 Å
• b: 19.919 ± 0.002 Å
• c: 15.6456 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3608.2 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0508
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No