Information card for entry 7157674

Structure parameters

• Formula: C31 H34 Br N O4
• Calculated formula: C31 H34 Br N O4
• SMILES: Brc1ccc(O)c([C@H](c2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)[C@]2(OC(=NC2=O)c2ccccc2)C)c1.Brc1ccc(O)c([C@@H](c2cc(C(C)(C)C)c(O)c(c2)C(C)(C)C)[C@@]2(OC(=NC2=O)c2ccccc2)C)c1
• Title of publication: Non-hydrogen bond catalyst-mediated diastereoselective conjugate additions of 5H-oxazol-4-ones to o-hydroxyphenyl-substituted p-quinone methides.
• Authors of publication: Wang, Ziyang; Huang, Anqi; Fang, Fang; Li, Pengfei; Liu, Guokai; Li, Wenjun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 35
• Pages of publication: 6807 - 6811
• a: 10.805 ± 0.002 Å
• b: 28.766 ± 0.004 Å
• c: 9.1158 ± 0.0016 Å
• α: 90°
• β: 98.138 ± 0.006°
• γ: 90°
• Cell volume: 2804.8 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No