Information card for entry 4125018

Structure parameters

• Formula: C24 H20 F N5 O4
• Calculated formula: C24 H20 F N5 O4
• Title of publication: Regio- and Enantioselective Synthesis of Azole Hemiaminal Esters by Lewis Base Catalyzed Dynamic Kinetic Resolution.
• Authors of publication: Piotrowski, David W.; Kamlet, Adam S.; Dechert-Schmitt, Anne-Marie R; Yan, Jiangli; Brandt, Thomas A.; Xiao, Jun; Wei, Liuqing; Barrila, Mark T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 14
• Pages of publication: 4818 - 4823
• a: 11.7388 ± 0.0001 Å
• b: 11.7388 ± 0.0001 Å
• c: 27.4082 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3270.83 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No