Information card for entry 7154312

Structure parameters

• Formula: C13 H9 F4 N3 O2
• Calculated formula: C13 H9 F4 N3 O2
• SMILES: FC(F)(C1=NN[C@H]2[C@@H]1C(=O)N(C2=O)c1ccccc1)C(F)F.FC(F)(C1=NN[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1)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: 23.325 ± 0.004 Å
• b: 6.6111 ± 0.0011 Å
• c: 17.954 ± 0.003 Å
• α: 90°
• β: 98.023 ± 0.015°
• γ: 90°
• Cell volume: 2741.5 ± 0.8 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: 0.1829
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1769
• 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