Information card for entry 4026223

Structure parameters

• Formula: C22 H17 F3 N2 O2
• Calculated formula: C22 H17 F3 N2 O2
• Title of publication: A Microwave-Assisted Diastereoselective Multicomponent Reaction To Access Dibenzo[c,e]azepinones: Synthesis and Biological Evaluation
• Authors of publication: Vaibhav P. Mehta; Sachin G. Modha; Eelco Ruijter; Kristof Van Hecke; Luc Van Meervelt; Christophe Pannecouque; Jan Balzarini; Romano V. A. Orru; Erik Van der Eycken
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 2828 - 2839
• a: 18.8136 ± 0.0007 Å
• b: 12.6205 ± 0.0004 Å
• c: 16.4241 ± 0.0007 Å
• α: 90°
• β: 92.335 ± 0.002°
• γ: 90°
• Cell volume: 3896.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No