Information card for entry 1506066

Structure parameters

• Formula: C18 H14 F3 N3 O3
• Calculated formula: C18 H14 F3 N3 O3
• SMILES: FC(F)(F)C(=O)N(C(C(=N#N)C(=O)OC)c1ccccc1)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: 25.699 ± 0.005 Å
• b: 9.435 ± 0.0019 Å
• c: 15.604 ± 0.003 Å
• α: 90°
• β: 98.96 ± 0.03°
• γ: 90°
• Cell volume: 3737.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No