Information card for entry 2224204

Structure parameters

• Chemical name: (4-Methylphenyl)[3-(5-nitro-2-furyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]methanone
• Formula: C21 H15 N3 O4
• Calculated formula: C21 H15 N3 O4
• SMILES: o1c(c2nn(cc2C(=O)c2ccc(cc2)C)c2ccccc2)ccc1N(=O)=O
• Title of publication: (4-Methylphenyl)[3-(5-nitro-2-furyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]methanone
• Authors of publication: Goh, Jia Hao; Fun, Hoong-Kun; Nithinchandra; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3088 - o3089
• a: 11.3859 ± 0.0002 Å
• b: 7.5746 ± 0.0002 Å
• c: 21.0008 ± 0.0004 Å
• α: 90°
• β: 107.202 ± 0.001°
• γ: 90°
• Cell volume: 1730.17 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1608
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes