Information card for entry 7153645

Structure parameters

• Formula: C42 H30 Br2 O4
• Calculated formula: C42 H30 Br2 O4
• SMILES: Brc1ccc(C(=O)[C@H]2[C@H](c3ccccc3[C@@H]2[C@H]2c3ccccc3[C@H]3[C@@H]2C(=O)OC(=C3)c2ccccc2)CC(=O)c2ccc(Br)cc2)cc1.Brc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3[C@H]2[C@@H]2c3ccccc3[C@@H]3[C@H]2C(=O)OC(=C3)c2ccccc2)CC(=O)c2ccc(Br)cc2)cc1
• 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: 14.088 ± 0.0014 Å
• b: 25.453 ± 0.002 Å
• c: 9.816 ± 0.0008 Å
• α: 90°
• β: 110.36 ± 0.005°
• γ: 90°
• Cell volume: 3299.9 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No