Information card for entry 4121762

Structure parameters

• Formula: C16 H22 Br N O3
• Calculated formula: C16 H22 Br N O3
• SMILES: [C@@H](O/C=C\C)(NC(=O)OC(C)(C)C)Cc1ccc(cc1)Br
• Title of publication: Mechanistic studies of highly enantio- and diastereoselective aza-petasis-ferrier rearrangement catalyzed by chiral phosphoric Acid.
• Authors of publication: Terada, Masahiro; Komuro, Takazumi; Toda, Yasunori; Korenaga, Toshinobu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 19
• Pages of publication: 7044 - 7057
• a: 18.775 ± 0.004 Å
• b: 5.2389 ± 0.0011 Å
• c: 19.165 ± 0.004 Å
• α: 90°
• β: 113.833 ± 0.002°
• γ: 90°
• Cell volume: 1724.3 ± 0.6 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: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No