Information card for entry 7120896

Structure parameters

• Formula: C33 H27 Br O5
• Calculated formula: C33 H27 Br O5
• SMILES: Brc1ccc([C@@H]2C(=C[C@H](OC(=O)c3ccccc3)[C@@](O)([C@H]2C(=O)OC)c2ccccc2)c2ccccc2)cc1
• Title of publication: Enantioselective Intermolecular All-Carbon [4+2] Annulation via N-Heterocyclic Carbene Organocatalysis
• Authors of publication: Fang, Xinqiang; Zhang, Guoxiang; Xu, Weici; Liu, Jian; Das, Deb Kumar; Yang, Shuang; Perveen, Saima; Zhang, Hao; Li, Xinglong
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 10.024 ± 0.005 Å
• b: 11.074 ± 0.005 Å
• c: 13.112 ± 0.006 Å
• α: 90°
• β: 92.686 ± 0.009°
• γ: 90°
• Cell volume: 1453.9 ± 1.2 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No