Information card for entry 4130035

Structure parameters

• Common name: ZO-1-21
• Formula: C21 H20 Br N O2
• Calculated formula: C21 H20 Br N O2
• SMILES: Brc1ccc(cc1)C(=O)O[C@H]1CCC[C@H]1c1c2ccccc2n(C)c1
• Title of publication: Oxy-Allyl Cation Catalysis: An Enantioselective Electrophilic Activation Mode.
• Authors of publication: Liu, Chun; Oblak, E. Zachary; Vander Wal, Mark N.; Dilger, Andrew K.; Almstead, Danielle K.; MacMillan, David W. C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 7
• Pages of publication: 2134 - 2137
• a: 22.756 ± 0.003 Å
• b: 5.9048 ± 0.0008 Å
• c: 27.03 ± 0.003 Å
• α: 90°
• β: 95.999 ± 0.009°
• γ: 90°
• Cell volume: 3612.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No