Information card for entry 2230920

Structure parameters

• Chemical name: (<i>E</i>)-2-Methyl-6-[(1-phenyl-1<i>H</i>-pyrazol-4- yl)methylidene]cyclohexanone
• Formula: C17 H18 N2 O
• Calculated formula: C17 H18 N2 O
• SMILES: O=C1C(C)CCC/C1=C\c1cnn(c1)c1ccccc1
• Title of publication: (<i>E</i>)-2-Methyl-6-[(1-phenyl-1<i>H</i>-pyrazol-4-yl)methylidene]cyclohexanone
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1611
• a: 6.1152 ± 0.0008 Å
• b: 10.3757 ± 0.0013 Å
• c: 22.734 ± 0.003 Å
• α: 77.542 ± 0.002°
• β: 89.667 ± 0.002°
• γ: 78.51 ± 0.002°
• Cell volume: 1379.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0994
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes