Information card for entry 4106878

Structure parameters

• Formula: C14 H11 N O2
• Calculated formula: C14 H11 N O2
• SMILES: O=C1OC[C@@H]2[C@@]1(C#N)[C@H]2/C=C/c1ccccc1
• Title of publication: Highly Asymmetric Intramolecular Cyclopropanation of Acceptor-Substituted Diazoacetates by Co(II)-Based Metalloradical Catalysis: Iterative Approach for Development of New-Generation Catalysts
• Authors of publication: Xue Xu; Hongjian Lu; Joshua V. Ruppel; Xin Cui; Silke Lopez de Mesa; Lukasz Wojtas; X. Peter Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 15292 - 15295
• a: 5.8667 ± 0.0002 Å
• b: 8.8242 ± 0.0002 Å
• c: 21.4253 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1109.16 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No