Information card for entry 1514526

Structure parameters

• Formula: C17 H17 Cl3 N2 O3
• Calculated formula: C17 H17 Cl3 N2 O3
• SMILES: ClC(Cl)Cl.N#Cc1ccc2c(c1)C(=CCNC2=O)C(=O)OC(C)(C)C
• Title of publication: Rh(iii)-catalyzed C‒H activation/[4 + 3] cycloaddition of benzamides and vinylcarbenoids: facile synthesis of azepinones
• Authors of publication: Cui, Sunliang; Zhang, Yan; Wang, Dahai; Wu, Qifan
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3912
• a: 9.7614 ± 0.001 Å
• b: 10.2988 ± 0.001 Å
• c: 10.4722 ± 0.0011 Å
• α: 80.745 ± 0.008°
• β: 71.023 ± 0.009°
• γ: 89.009 ± 0.008°
• Cell volume: 981.91 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1546
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.3593
• Weighted residual factors for all reflections included in the refinement: 0.4023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.494
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No