Information card for entry 2009384

Structure parameters

• Chemical name: 3-Carbomethoxy-1-methyl-4-trifluoromethylpyrazole
• Formula: C7 H7 F3 N2 O2
• Calculated formula: C7 H7 F3 N2 O2
• SMILES: COC(=O)c1nn(cc1C(F)(F)F)C
• Title of publication: 3-Methoxycarbonyl-1-methyl-4-trifluoromethylpyrazole
• Authors of publication: Beagley, Brian; Brown, Celeste; Pritchard, Robin G.; Tajammal, Sabiha; Tipping, Anthony E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 115 - 116
• a: 4.624 ± 0.002 Å
• b: 16.6 ± 0.002 Å
• c: 11.687 ± 0.002 Å
• α: 90°
• β: 92.43 ± 0.02°
• γ: 90°
• Cell volume: 896.3 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for significantly intense reflections: 3
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No