Information card for entry 4036498

Structure parameters

• Formula: C30 H27 Br F N O5
• Calculated formula: C30 H27 Br F N2 O4
• Title of publication: Construction of Vicinal Tetrasubstituted Stereocenters with a C-F Bond through a Catalytic Enantioselective Detrifluoroacetylative Mannich Reaction.
• Authors of publication: Liu, Xihong; Zhang, Jinlong; Zhao, Long; Ma, Shixiong; Yang, Dongxu; Yan, Wenjin; Wang, Rui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12651 - 12658
• a: 14.4818 ± 0.0007 Å
• b: 8.7184 ± 0.0004 Å
• c: 23.3607 ± 0.0011 Å
• α: 90°
• β: 107.755 ± 0.005°
• γ: 90°
• Cell volume: 2809 ± 0.2 ų
• Cell temperature: 293.33 ± 0.1 K
• Ambient diffraction temperature: 293.33 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1663
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No