Information card for entry 1553568

Structure parameters

• Formula: C33 H30 N4 O3
• Calculated formula: C33 H30 N4 O3
• SMILES: C12=C(c3c(CC1)cccc3)C(=C(N([C@]12c2ccccc2N(C1=O)Cc1ccccc1)C(=O)OC(C)(C)C)N)C#N
• Title of publication: Effective asymmetric vinylogous Mannich reaction of isatin imines with α,α-dicyanoolefins in the presence of a simple chiral amide phosphonium bifunctional phase transfer catalyst
• Authors of publication: Cheng, Cang; Lu, Xuehe; Ge, Luo; Chen, Jie; Cao, Weiguo; Wu, Xiaoyu; Zhao, Gang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 101
• a: 8.902 ± 0.006 Å
• b: 13.209 ± 0.009 Å
• c: 12.059 ± 0.008 Å
• α: 90°
• β: 99.65 ± 0.007°
• γ: 90°
• Cell volume: 1397.9 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No