Information card for entry 1514392

Structure parameters

• Formula: C42 H56 Cl N O5
• Calculated formula: C42 H56 Cl N O5
• SMILES: COc1c(cc(cc1C(C)(C)C)C(N1C(=O)OC(=O)[C@]1(C)[C@@H](c1ccccc1)Cl)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)C(C)(C)C.COc1c(cc(cc1C(C)(C)C)C(N1C(=O)OC(=O)[C@@]1(C)[C@H](c1ccccc1)Cl)c1cc(c(c(c1)C(C)(C)C)OC)C(C)(C)C)C(C)(C)C
• Title of publication: Multifaceted interception of 2-chloro-2-oxoacetic anhydrides: a catalytic asymmetric synthesis of β-lactams
• Authors of publication: Huang, Li; Zhao, Wenjun; Staples, Richard J.; Wulff, William D.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 622
• a: 11.4992 ± 0.0007 Å
• b: 24.3436 ± 0.0015 Å
• c: 15.0944 ± 0.001 Å
• α: 90°
• β: 112.268 ± 0.001°
• γ: 90°
• Cell volume: 3910.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No