Information card for entry 4123318

Structure parameters

• Formula: C27 H24 Cl3 N O2
• Calculated formula: C27 H24 Cl3 N O2
• SMILES: O=C(Nc1c(cccc1C)C)C1(C=C(c2ccccc12)C(=O)c1ccccc1)C.ClC(Cl)Cl
• Title of publication: Cyclization Cascades via N-Amidyl Radicals toward Highly Functionalized Heterocyclic Scaffolds.
• Authors of publication: Fuentes, Noelia; Kong, Wangqing; Fernández-Sánchez, Luis; Merino, Estíbaliz; Nevado, Cristina
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 964 - 973
• a: 9.7055 ± 0.0002 Å
• b: 10.7415 ± 0.0003 Å
• c: 12.9336 ± 0.0003 Å
• α: 67.332 ± 0.002°
• β: 77.291 ± 0.002°
• γ: 77.32 ± 0.002°
• Cell volume: 1200.04 ± 0.05 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 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: 0.0514
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No