Information card for entry 7128112

Structure parameters

• Formula: C14 H10 F3 N3 O
• Calculated formula: C14 H10 F3 N3 O
• SMILES: FC(F)(F)[C@@H](N=N#N)CC(=O)c1cc2c(cc1)cccc2
• Title of publication: Divergent functionalization of α,β-enones: catalyst-free access to β-azido ketones and β-amino α-diazo ketones.
• Authors of publication: Tu, Youshao; Dong, Honglin; Wang, Huamin; Ao, Yuhui; Liu, Yu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 37
• Pages of publication: 4524 - 4527
• a: 7.6547 ± 0.0001 Å
• b: 8.3977 ± 0.0002 Å
• c: 21.0738 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1354.66 ± 0.04 ų
• Cell temperature: 292.62 ± 0.1 K
• Ambient diffraction temperature: 292.62 ± 0.1 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: 0.0314
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No