Information card for entry 4119813

Structure parameters

• Formula: C17 H12 Cl F N2 O6
• Calculated formula: C17 H12 Cl F N2 O6
• SMILES: Clc1ccc([C@H]2[C@@H](F)[C@@H]2COC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)cc1
• Title of publication: Highly Enantioselective Simmons-Smith Fluorocyclopropanation of Allylic Alcohols via the Halogen Scrambling Strategy of Zinc Carbenoids
• Authors of publication: Louis-Philippe B. Beaulieu; Jakob F. Schneider; André B. Charette
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 7819 - 7822
• a: 14.7405 ± 0.0008 Å
• b: 6.7959 ± 0.0004 Å
• c: 17.2665 ± 0.0009 Å
• α: 90°
• β: 100.755 ± 0.003°
• γ: 90°
• Cell volume: 1699.29 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No