Information card for entry 4106591

Structure parameters

• Formula: C29 H32 Cl2 N2 O4
• Calculated formula: C29 H32 Cl2 N2 O4
• SMILES: C1(=O)C[C@H]([C@H](/C=C/c2ccc(cc2)OC)N1c1ccccc1)C(=O)[O-].c1(ccccc1)[C@H](C)[NH3+].C(Cl)Cl
• Title of publication: N-Heterocyclic Carbene and Brønsted Acid Cooperative Catalysis: Asymmetric Synthesis of trans-γ-Lactams
• Authors of publication: Xiaodan Zhao; Daniel A. DiRocco; Tomislav Rovis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12466 - 12469
• a: 6.0055 ± 0.0002 Å
• b: 27.8264 ± 0.0008 Å
• c: 8.3886 ± 0.0002 Å
• α: 90°
• β: 99.216 ± 0.002°
• γ: 90°
• Cell volume: 1383.74 ± 0.07 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No