Information card for entry 4103064

Structure parameters

• Formula: C15 H12 F5 N O2
• Calculated formula: C15 H12 F5 N O2
• SMILES: C(=O)([C@]1([C@H](c2c(c(c(c(c2F)F)F)F)F)C1)C#N)OC(C)(C)C
• Title of publication: A General and Efficient Cobalt(II)-Based Catalytic System for Highly Stereoselective Cyclopropanation of Alkenes with α-Cyanodiazoacetates
• Authors of publication: Shifa Zhu; Xue Xu; Jason A. Perman; X. Peter Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12796 - 12799
• a: 6.0604 ± 0.0012 Å
• b: 10.0127 ± 0.0019 Å
• c: 24.814 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1505.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.053
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No