Information card for entry 1514393

Structure parameters

• Formula: C16 H20 Cl N O
• Calculated formula: C16 H20 Cl N O
• SMILES: Cl[C@@H]1C(=O)N([C@@H]1C1CCCCC1)Cc1ccccc1
• 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: 5.1885 ± 0.001 Å
• b: 14.53 ± 0.003 Å
• c: 19.501 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1470.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No