Information card for entry 4515794

Structure parameters

• Formula: C24 H18 Br N2 O
• Calculated formula: C24 H18 Br N2 O
• SMILES: Brc1ccc([C@H](CC(=O)Nc2cccc3cccnc23)c2ccccc2)cc1
• Title of publication: Pd(0)-Catalyzed Bidentate Auxiliary Directed Enantioselective Benzylic C‒H Arylation of 3-Arylpropanamides Using the BINOL Phosphoramidite Ligand
• Authors of publication: Tong, Hua-Rong; Zheng, Sujuan; Li, Xinghua; Deng, Zhiqiang; Wang, Hao; He, Gang; Peng, Qian; Chen, Gong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11502
• a: 5.6607 ± 0.0011 Å
• b: 8.2437 ± 0.0016 Å
• c: 10.596 ± 0.002 Å
• α: 96.24 ± 0.03°
• β: 99.41 ± 0.03°
• γ: 96.49 ± 0.03°
• Cell volume: 480.59 ± 0.17 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 0.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No