Information card for entry 4124406

Structure parameters

• Formula: C41 H36 N2 O
• Calculated formula: C41 H36 N2 O
• SMILES: O=CN([C@H]([C@@H](Nc1cc(ccc1c1ccccc1)C)c1ccccc1)c1ccccc1)c1cc(ccc1c1ccccc1)C
• Title of publication: Mechanism of NHC-Catalyzed Conjugate Additions of Diboron and Borosilane Reagents to α,β-Unsaturated Carbonyl Compounds.
• Authors of publication: Wu, Hao; Garcia, Jeannette M.; Haeffner, Fredrik; Radomkit, Suttipol; Zhugralin, Adil R.; Hoveyda, Amir H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Pages of publication: 150811140748006
• a: 9.7301 ± 0.0005 Å
• b: 9.7301 ± 0.0005 Å
• c: 28.7268 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2355.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0269
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No