Information card for entry 2223236

Structure parameters

• Chemical name: 5-(2-Furyl)-3-methyl-1-(3-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C14 H13 N3 O3
• Calculated formula: C14 H13 N3 O3
• SMILES: o1c(C2N(N=C(C2)C)c2cc(N(=O)=O)ccc2)ccc1
• Title of publication: 5-(2-Furyl)-3-methyl-1-(3-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Chen, Jun-qiang; Li, He-ping; Huang, Chang-shan; Wu, Jin-ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2147
• a: 6.2089 ± 0.0002 Å
• b: 7.8581 ± 0.0003 Å
• c: 14.38 ± 0.0004 Å
• α: 105.764 ± 0.002°
• β: 97.054 ± 0.002°
• γ: 96.944 ± 0.002°
• Cell volume: 661.31 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes