Information card for entry 1553613

Structure parameters

• Formula: C38.5 H33 Cl O3
• Calculated formula: C38.5 H33 Cl O3
• SMILES: [C@H]1(C(=O)c2ccccc2)[C@@](O)(C[C@@H]([C@H]([C@@H]1c1ccccc1)C(=O)c1ccccc1)c1ccccc1)c1ccccc1.[C@H]1([C@H]([C@H](C(=O)c2ccccc2)[C@@](O)(c2ccccc2)C[C@H]1c1ccccc1)c1ccccc1)C(=O)c1ccccc1.C(Cl)Cl
• Title of publication: Trimerization of enones under air enabled by NHC/NaOtBu via a SET radical pathway
• Authors of publication: Zhang, Yuexia; Wu, Xingxing; Hao, Lin; Wong, Zeng Rong; Lauw, Sherman J. L.; Yang, Song; Webster, Richard D.; Chi, Yonggui Robin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 467
• a: 12.3342 ± 0.0005 Å
• b: 12.422 ± 0.0005 Å
• c: 20.4886 ± 0.0009 Å
• α: 94.35 ± 0.003°
• β: 97.642 ± 0.003°
• γ: 100.981 ± 0.003°
• Cell volume: 3037.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1569
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1959
• Weighted residual factors for all reflections included in the refinement: 0.2444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No