Information card for entry 7154313

Structure parameters

• Formula: C9 H10 F4 N2 O2
• Calculated formula: C9 H10 F4 N2 O2
• SMILES: FC(F)(c1n[nH]c(c1)C(=O)OC(C)C)C(F)F
• Title of publication: Three-component synthesis of fluorinated pyrazoles from fluoroalkylamines, NaNO2 and electron-deficient alkynes.
• Authors of publication: Mykhailiuk, Pavel K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3438 - 3445
• a: 9.031 ± 0.0009 Å
• b: 22.7184 ± 0.0015 Å
• c: 5.5619 ± 0.0004 Å
• α: 90°
• β: 99.42 ± 0.007°
• γ: 90°
• Cell volume: 1125.75 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1632
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No