Information card for entry 1508083

Structure parameters

• Formula: C20 H18 Cl N2 O4
• Calculated formula: C20 H18 Cl N2 O4
• SMILES: Clc1ccc(C(=O)NN2[C@H]([C@H](CC2=O)c2ccccc2)C(=O)OCC)cc1.Clc1ccc(C(=O)NN2[C@@H]([C@@H](CC2=O)c2ccccc2)C(=O)OCC)cc1
• Title of publication: Cooperative catalysis by carbenes and Lewis acids in a highly stereoselective route to gamma-lactams.
• Authors of publication: Raup, Dustin E. A.; Cardinal-David, Benoit; Holte, Dane; Scheidt, Karl A.
• Journal of publication: Nature chemistry
• Year of publication: 2010
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 766 - 771
• a: 13.5724 ± 0.0002 Å
• b: 19.5079 ± 0.0003 Å
• c: 7.0896 ± 0.0001 Å
• α: 90°
• β: 98.542 ± 0.001°
• γ: 90°
• Cell volume: 1856.28 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No