Information card for entry 7154316

Structure parameters

• Formula: C7 H7 N O5
• Calculated formula: C7 H7 N O5
• SMILES: o1nc(cc1C(=O)OC)C(=O)CO
• 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: 6.464 ± 0.0004 Å
• b: 20.721 ± 0.003 Å
• c: 5.7018 ± 0.0006 Å
• α: 90°
• β: 97.017 ± 0.007°
• γ: 90°
• Cell volume: 757.98 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No