Information card for entry 4033381

Structure parameters

• Formula: C26 H22 Br2 O4
• Calculated formula: C26 H22 Br2 O4
• SMILES: Brc1ccc(/C=C/[C@H]2[C@H]3C=C(OC(=O)C)[C@H]([C@@H]3c3ccc(Br)cc3)C=C2OC(=O)C)cc1.Brc1ccc(/C=C/[C@@H]2[C@@H]3C=C(OC(=O)C)[C@@H]([C@H]3c3ccc(Br)cc3)C=C2OC(=O)C)cc1
• Title of publication: Ligand-Effect in Gold(I)-Catalyzed Rautenstrauch Rearrangement: Regio- and Stereoselective Synthesis of Bicyclo[3.2.1]octa-3,6-dienes through Cyclodimerization of 1-Ethynyl-2-propenyl Esters.
• Authors of publication: Zhao, Jidong; Yang, Shuang; Xie, Xin; Li, Xiangdong; Liu, Yuanhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1287 - 1297
• a: 13.8138 ± 0.0014 Å
• b: 10.2034 ± 0.001 Å
• c: 17.2024 ± 0.0018 Å
• α: 90°
• β: 91.6 ± 0.002°
• γ: 90°
• Cell volume: 2423.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No