Information card for entry 4026222

Structure parameters

• Formula: C28 H40 N2 O4 S
• Calculated formula: C28 H40 N2 O4 S
• SMILES: c12c(ccs2)c2c(cc(cc2)OC)C(=O)N(C1C(=O)NC(C)(C)CC(C)(C)C)[C@H](CO)CC(C)C
• 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: 11.71 ± 0.002 Å
• b: 18.933 ± 0.003 Å
• c: 13.1103 ± 0.0019 Å
• α: 90°
• β: 110.071 ± 0.011°
• γ: 90°
• Cell volume: 2730.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No