Information card for entry 4036325

Structure parameters

• Formula: C32 H28 Cl N3
• Calculated formula: C32 H28 Cl N3
• SMILES: Clc1ccc([C@@H]2N(c3n(nc(c3c3c2cccc3)C(C)(C)C)c2ccccc2)c2ccccc2)cc1
• 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: 9.7402 ± 0.0004 Å
• b: 11.0764 ± 0.0005 Å
• c: 23.9164 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2580.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No