Information card for entry 4106189

Structure parameters

• Formula: C16 H12 Cl3 N O4
• Calculated formula: C16 H12 Cl3 N O4
• SMILES: Clc1ccc(cc1)[C@@H](Cl)[C@@H](Cl)COC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Enantioselective Dichlorination of Allylic Alcohols
• Authors of publication: K. C. Nicolaou; Nicholas L. Simmons; Yongcheng Ying; Philipp M. Heretsch; Jason S. Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8134 - 8137
• a: 7.293 ± 0.0015 Å
• b: 10.03 ± 0.002 Å
• c: 12.207 ± 0.002 Å
• α: 85.06 ± 0.03°
• β: 77.13 ± 0.03°
• γ: 87.58 ± 0.03°
• Cell volume: 867 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No