Information card for entry 4029237

Structure parameters

• Formula: C17 H11 F3 N4 O4
• Calculated formula: C17 H11 F3 N4 O4
• SMILES: n1n(c(c(N(=O)=O)c1c1ccc(cc1)C(F)(F)F)c1cc(N(=O)=O)ccc1)C
• Title of publication: Regioselective and guided C-h activation of 4-nitropyrazoles.
• Authors of publication: Iaroshenko, Viktor O; Gevorgyan, Ashot; Davydova, Olena; Villinger, Alexander; Langer, Peter
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 2906 - 2915
• a: 7.7337 ± 0.0002 Å
• b: 9.7692 ± 0.0002 Å
• c: 11.6204 ± 0.0003 Å
• α: 99.709 ± 0.001°
• β: 95.981 ± 0.001°
• γ: 106.25 ± 0.001°
• Cell volume: 820.1 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No