Information card for entry 2224462

Structure parameters

• Chemical name: (4-Methylphenyl)[1-(4-methylphenyl)-3-(5-nitro-2-furyl)-1<i>H</i>-pyrazol- 4-yl]methanone
• Formula: C22 H17 N3 O4
• Calculated formula: C22 H17 N3 O4
• SMILES: o1c(c2nn(cc2C(=O)c2ccc(cc2)C)c2ccc(cc2)C)ccc1N(=O)=O
• Title of publication: (4-Methylphenyl)[1-(4-methylphenyl)-3-(5-nitro-2-furyl)-1<i>H</i>-pyrazol-4-yl]methanone
• Authors of publication: Goh, Jia Hao; Fun, Hoong-Kun; Nithinchandra; Rai, N. Satheesh; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3099 - o3100
• a: 9.6398 ± 0.0002 Å
• b: 9.916 ± 0.0002 Å
• c: 10.1815 ± 0.0002 Å
• α: 88.051 ± 0.001°
• β: 85.93 ± 0.001°
• γ: 70.495 ± 0.001°
• Cell volume: 915.01 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.079
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes