Information card for entry 2229124

Structure parameters

• Chemical name: (Furan-2-yl)(5-hydroxy-3-methyl-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)methanone
• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: CC1=NN(C(C1)(O)c1ccccc1)C(=O)c1ccco1
• Title of publication: (Furan-2-yl)(5-hydroxy-3-methyl-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl)methanone
• Authors of publication: Kargar, Hadi; Kia, Reza; Moghadamm, Majid; Tahir, Muhammad Nawaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o367
• a: 10.6844 ± 0.001 Å
• b: 8.47 ± 0.0007 Å
• c: 15.3022 ± 0.0016 Å
• α: 90°
• β: 95.266 ± 0.003°
• γ: 90°
• Cell volume: 1379 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes