Information card for entry 4120465

Structure parameters

• Formula: C24 H27 Cl N2 O3
• Calculated formula: C24 H27 Cl N2 O3
• SMILES: C1(=O)C[C@@H](C(C)C)N2[C@H](C[C@@](CC(=O)OC)(c3ccc(cc3)Cl)N12)c1ccccc1.C1(=O)C[C@H](C(C)C)N2[C@@H](C[C@](CC(=O)OC)(c3ccc(cc3)Cl)N12)c1ccccc1
• Title of publication: N-heterocyclic carbene-catalyzed [3+4] cycloaddition and kinetic resolution of azomethine imines.
• Authors of publication: Wang, Ming; Huang, Zhijian; Xu, Jianfeng; Chi, Yonggui Robin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 4
• Pages of publication: 1214 - 1217
• a: 8.7207 ± 0.0005 Å
• b: 11.0415 ± 0.0006 Å
• c: 12.0957 ± 0.0008 Å
• α: 76.6178 ± 0.0019°
• β: 77.387 ± 0.002°
• γ: 85.038 ± 0.002°
• Cell volume: 1104.93 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No