Information card for entry 4037436

Structure parameters

• Formula: C25 H19 Br O3
• Calculated formula: C25 H19 Br O3
• SMILES: Brc1ccc(cc1)[C@H]1[C@H]2c3ccccc3[C@@H]([C@@H]1C(=O)O2)CC(=O)c1ccccc1
• Title of publication: N-Heterocyclic Carbene/Lewis Acid Dual Catalysis for the Divergent Construction of Enantiopure Bridged Lactones and Fused Indenes.
• Authors of publication: Wang, Zhan-Yong; Ding, Ya-Li; Li, Shi-Ning; Cheng, Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 23
• Pages of publication: 11871 - 11881
• a: 9.281 ± 0.005 Å
• b: 8.269 ± 0.005 Å
• c: 12.552 ± 0.007 Å
• α: 90°
• β: 98.586 ± 0.009°
• γ: 90°
• Cell volume: 952.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0445
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No