Information card for entry 4033384

Structure parameters

• Formula: C33 H34 O9 S
• Calculated formula: C33 H34 O9 S
• SMILES: s1c(ccc1)C(=O)OC1=C[C@@H]2C(=O)C[C@@H]([C@H]2c2cc(OC)c(OC)c(OC)c2)[C@@H]1/C=C/c1cc(OC)c(OC)c(OC)c1.s1c(ccc1)C(=O)OC1=C[C@H]2C(=O)C[C@H]([C@@H]2c2cc(OC)c(OC)c(OC)c2)[C@H]1/C=C/c1cc(OC)c(OC)c(OC)c1
• 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: 6.6837 ± 0.0018 Å
• b: 16.25 ± 0.005 Å
• c: 16.626 ± 0.004 Å
• α: 97.272 ± 0.005°
• β: 95.356 ± 0.006°
• γ: 100.408 ± 0.005°
• Cell volume: 1749.2 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No