Information card for entry 4129245

Structure parameters

• Formula: C27 H31 Br N2 O5
• Calculated formula: C27 H31 Br N2 O5
• Title of publication: Diastereo- and enantioselective addition of anilide-functionalized allenoates to N-acylimines catalyzed by a pyridylalanine-based peptide.
• Authors of publication: Mbofana, Curren T.; Miller, Scott J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 8
• Pages of publication: 3285 - 3292
• a: 10.3367 ± 0.0003 Å
• b: 11.7642 ± 0.0003 Å
• c: 12.4129 ± 0.0009 Å
• α: 91.596 ± 0.007°
• β: 111.824 ± 0.008°
• γ: 96.479 ± 0.007°
• Cell volume: 1388.32 ± 0.14 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No