Information card for entry 7158166

Structure parameters

• Chemical name: SM569
• Formula: C8 H4 F3 I N2 O3
• Calculated formula: C8 H4 F3 I N2 O3
• SMILES: [I](=N/C(=O)C(F)(F)F)\c1c(N(=O)=O)cccc1
• Title of publication: A bench-stable N-trifluoroacetyl nitrene equivalent for a simple synthesis of 2-trifluoromethyl oxazoles.
• Authors of publication: Kobayashi, Yusuke; Masakado, Sota; Murai, Takuya; Hamada, Shohei; Furuta, Takumi; Takemoto, Yoshiji
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 30
• Pages of publication: 6628 - 6632
• a: 4.9637 ± 0.0002 Å
• b: 20.0442 ± 0.0007 Å
• c: 10.3335 ± 0.0004 Å
• α: 90°
• β: 101.298 ± 0.004°
• γ: 90°
• Cell volume: 1008.19 ± 0.07 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1774
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No