Information card for entry 2225230

Structure parameters

• Common name: (<i>E</i>)-3-Phenyl-3-(3-phenyl-1<i>H</i>-1-pyrazolyl)-2-propenal
• Chemical name: (<i>E</i>)-3-Phenyl-3-(3-phenyl-1<i>H</i>-1-pyrazolyl)-2-propenal
• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: n1(nc(cc1)c1ccccc1)C(=C\C=O)\c1ccccc1
• Title of publication: (<i>E</i>)-3-Phenyl-3-(3-phenyl-1<i>H</i>-1-pyrazolyl)-2-propenal
• Authors of publication: Susindran, V.; Athimoolam, S.; Bahadur, S. Asath; Sridhar, B.; Manikannan, R.; Muthusubramanian, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o577
• a: 8.6157 ± 0.0007 Å
• b: 18.0969 ± 0.0012 Å
• c: 10.0861 ± 0.0006 Å
• α: 90°
• β: 113.091 ± 0.006°
• γ: 90°
• Cell volume: 1446.61 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0454
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes