Information card for entry 2225998

Structure parameters

• Chemical name: [3-(5-Nitro-2-furyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl](phenyl)methanone
• Formula: C20 H13 N3 O4
• Calculated formula: C20 H13 N3 O4
• SMILES: o1c(c2nn(cc2C(=O)c2ccccc2)c2ccccc2)ccc1N(=O)=O
• Title of publication: [3-(5-Nitro-2-furyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl](phenyl)methanone
• Authors of publication: Goh, Jia Hao; Fun, Hoong-Kun; Nithinchandra; Kalluraya, B.; Rai, N. Satheesh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1229 - o1230
• a: 11.2946 ± 0.0012 Å
• b: 6.9755 ± 0.0008 Å
• c: 22.7064 ± 0.0018 Å
• α: 90°
• β: 115.015 ± 0.004°
• γ: 90°
• Cell volume: 1621.1 ± 0.3 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: 0.0945
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes