Information card for entry 7119754

Structure parameters

• Formula: C29 H27 Br N2 O4
• Calculated formula: C29 H27 Br N2 O4
• SMILES: Brc1ccc(C[C@H]2C(=O)N([C@]32c2ccccc2N(C3=O)Cc2ccccc2)C(=O)OC(C)(C)C)cc1.Brc1ccc(C[C@@H]2C(=O)N([C@@]32c2ccccc2N(C3=O)Cc2ccccc2)C(=O)OC(C)(C)C)cc1
• Title of publication: Enantioselective [2+2] annulation of simple aldehydes with isatin-derived ketimines via oxidative N-heterocyclic carbene catalysis.
• Authors of publication: Xu, Jianfeng; Yuan, Shiru; Peng, Jingyi; Miao, Maozhong; Chen, Zhengkai; Ren, Hongjun
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 3430 - 3433
• a: 11.8785 ± 0.0007 Å
• b: 16.1043 ± 0.0011 Å
• c: 27.3233 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5226.8 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No