Information card for entry 1506067

Structure parameters

• Formula: C14 H14 F3 N3 O3
• Calculated formula: C14 H14 F3 N3 O3
• SMILES: FC(F)(F)C(=O)N(C(C(=N#N)C(=O)OC)CC)c1ccccc1
• Title of publication: 2,3-migration in Rh(II)-catalyzed reactions of beta-trifluoroacetamido alpha-diazocarbonyl compounds.
• Authors of publication: Xu, Feng; Zhang, Shiwei; Wu, Xiangnan; Liu, Yu; Shi, Weifeng; Wang, Jianbo
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3207 - 3210
• a: 13.072 ± 0.003 Å
• b: 7.8287 ± 0.0016 Å
• c: 15.19 ± 0.003 Å
• α: 90°
• β: 97.86 ± 0.03°
• γ: 90°
• Cell volume: 1539.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No