Information card for entry 4036326

Structure parameters

• Formula: C35 H35 N3 O3
• Calculated formula: C35 H35 N3 O3
• SMILES: O(c1cccc(N2C(c3c(c4c(nn(c24)c2ccccc2)C(C)(C)C)cccc3OC)c2ccc(OC)cc2)c1)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: 10.6357 ± 0.00016 Å
• b: 10.82044 ± 0.00018 Å
• c: 26.4828 ± 0.0005 Å
• α: 90°
• β: 91.872 ± 0.0015°
• γ: 90°
• Cell volume: 3046.09 ± 0.09 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: 0.0692
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No