Information card for entry 4033383

Structure parameters

• Formula: C36 H28 O4
• Calculated formula: C36 H28 O4
• SMILES: O=C(OC1=C[C@H]2[C@@H]([C@H](C=C2OC(=O)c2ccccc2)[C@@H]1/C=C/c1ccccc1)c1ccccc1)c1ccccc1.O=C(OC1=C[C@@H]2[C@H]([C@@H](C=C2OC(=O)c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1)c1ccccc1
• 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: 9.7897 ± 0.0012 Å
• b: 11.1406 ± 0.0014 Å
• c: 13.5075 ± 0.0017 Å
• α: 106.467 ± 0.002°
• β: 92.086 ± 0.002°
• γ: 95.017 ± 0.002°
• Cell volume: 1404.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No