Information card for entry 2311189

Structure parameters

• Chemical name: 1-{3-(4-Methylphenyl)-5-[5-(2-nitrophenyl)furan-2-yl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethanone
• Formula: C22 H19 N3 O4
• Calculated formula: C22 H19 N3 O4
• SMILES: O=N(=O)c1ccccc1c1oc(cc1)C1N(N=C(C1)c1ccc(cc1)C)C(=O)C
• Title of publication: 1-{3-(4-Methyl-phen-yl)-5-[5-(2-nitro-phen-yl)furan-2-yl]-4,5-di-hydro-1H-pyrazol-1-yl}ethanone.
• Authors of publication: Vinutha, N.; Madan Kumar, S.; Vidyashree Jois, B. S.; Balakrishna, Kalluraya; Lokanath, N. K.; Revannasiddaiah, D.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 10
• Pages of publication: o1528
• a: 7.6235 ± 0.0003 Å
• b: 10.5652 ± 0.0004 Å
• c: 13.1177 ± 0.0004 Å
• α: 103.344 ± 0.002°
• β: 95.025 ± 0.002°
• γ: 108.221 ± 0.002°
• Cell volume: 961.78 ± 0.06 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1061
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2164
• Weighted residual factors for all reflections included in the refinement: 0.2417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No