Information card for entry 4026221

Structure parameters

• Formula: C28 H28 N2 O4
• Calculated formula: C28 H28 N2 O4
• SMILES: c12ccccc1[C@@H](C(=O)NC(C)(C)C)N(C(=O)c1c2cccc1)[C@@H](c1ccccc1)C(=O)OC
• 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: 10.0656 ± 0.0003 Å
• b: 14.638 ± 0.0003 Å
• c: 16.2287 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2391.14 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No