Information card for entry 4036327

Structure parameters

• Formula: C35 H31 N3 O
• Calculated formula: C35 H31 N3 O
• SMILES: O(c1ccc(C2N(c3c(c4c2cccc4)c(c(NC(C)(C)C)c2ccccc32)C#N)c2ccccc2)cc1)C
• Title of publication: Pseudo-Multicomponent Reactions of Arynes with N-Aryl Imines.
• Authors of publication: Castillo, Juan-Carlos; Quiroga, Jairo; Abonia, Rodrigo; Rodriguez, Jean; Coquerel, Yoann
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 19
• Pages of publication: 9767 - 9773
• a: 10.1193 ± 0.0013 Å
• b: 29.068 ± 0.002 Å
• c: 10.5161 ± 0.001 Å
• α: 90°
• β: 111.963 ± 0.013°
• γ: 90°
• Cell volume: 2868.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No