Information card for entry 2240758

Structure parameters

• Chemical name: (4<i>E</i>)-4-(8-Methoxy-2<i>H</i>-chromen-2-ylidene)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Formula: C20 H16 N2 O3
• Calculated formula: C20 H16 N2 O3
• SMILES: O=C1N(N=C(/C1=C/1Oc2c(C=C1)cccc2OC)C)c1ccccc1
• Title of publication: Crystal structure of (4<i>E</i>)-4-(8-methoxy-2<i>H</i>-chromen-2-ylidene)-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5(4<i>H</i>)-one
• Authors of publication: Salim, Muhammad; Munawar, Munawar Ali; Tahir, Muhammad Nawaz; Shahid, Muhammad; Malik, Khizar Iqbal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o414 - o415
• a: 28.179 ± 0.005 Å
• b: 4.7108 ± 0.0008 Å
• c: 23.819 ± 0.005 Å
• α: 90°
• β: 92.957 ± 0.007°
• γ: 90°
• Cell volume: 3157.7 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes