Information card for entry 4110978

Structure parameters

• Formula: C38 H29 Br N2 O4
• Calculated formula: C36 H25 Br N2 O4
• SMILES: Brc1ccc(C[C@H]2N(c3c(N(C2=O)C(=O)c2ccccc2)ccc(c3)C(=O)c2ccccc2)C(=O)c2ccccc2)cc1
• Title of publication: Catalytic, Enantioselective Bifunctional Inverse Electron Demand Hetero-Diels-Alder Reactions of Ketene Enolates and o-Benzoquinone Diimides
• Authors of publication: Ciby J. Abraham; Daniel H. Paull; Michael T. Scerba; James W. Grebinski; Thomas Lectka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 13370 - 13371
• a: 15.1342 ± 0.0019 Å
• b: 10.6675 ± 0.0015 Å
• c: 19.582 ± 0.002 Å
• α: 90°
• β: 101.9 ± 0.01°
• γ: 90°
• Cell volume: 3093.5 ± 0.7 ų
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No