Information card for entry 1548612

Structure parameters

• Formula: C19 H17 Br N2 O2
• Calculated formula: C19 H17 Br N2 O2
• SMILES: Brc1ccc(C[C@H]2[C@@H](N3N(C(=O)CC3)C2=O)c2ccccc2)cc1
• Title of publication: Oxidative Asymmetric [2 + 3] Annulation of Aldehydes with Azomethine Imines Enabled by N-Heterocyclic Carbene Catalysis.
• Authors of publication: Yuan, Shiru; Luo, Yuchen; Peng, Jingyi; Miao, Maozhong; Xu, Jianfeng; Ren, Hongjun
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 6100 - 6103
• a: 6.2066 ± 0.0005 Å
• b: 16.3879 ± 0.0014 Å
• c: 16.6057 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1689 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.0705
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No