Information card for entry 4124737

Structure parameters

• Formula: C40 H42 N2 O3
• Calculated formula: C40 H42 N2 O3
• SMILES: O(c1ccc(C(N(Cc2ccccc2)Cc2ccccc2)(C(=O)OCC)CN(Cc2ccccc2)Cc2ccccc2)cc1)C
• Title of publication: Palladium-Catalyzed Formal Insertion of Carbenoids into Aminals via C-N Bond Activation.
• Authors of publication: Qin, Guiping; Li, Lixin; Li, Jiawen; Huang, Hanmin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 39
• Pages of publication: 12490 - 12493
• a: 11.2652 ± 0.0016 Å
• b: 11.3454 ± 0.0016 Å
• c: 15.177 ± 0.002 Å
• α: 87.375 ± 0.002°
• β: 75.015 ± 0.002°
• γ: 63.975 ± 0.002°
• Cell volume: 1678.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No