Information card for entry 1558437

Structure parameters

• Chemical name: 4-[(<i>E</i>)-3-(4-Methylphenyl)-3-oxoprop-1-en-1-yl]benzonitrile
• Formula: C17 H13 N O
• Calculated formula: C17 H13 N O
• SMILES: O=C(/C=C/c1ccc(cc1)C#N)c1ccc(cc1)C
• Title of publication: 4-[(<i>E</i>)-3-(4-Methylphenyl)-3-oxoprop-1-en-1-yl]benzonitrile
• Authors of publication: Arunkumar, Dandavathi; Samshuddin, Seranthimata; Ansar, Mhammed; Mague, Joel T.; Ramli, Youssef
• Journal of publication: IUCrData
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 6
• Pages of publication: x200800
• a: 5.8686 ± 0.0002 Å
• b: 7.4955 ± 0.0003 Å
• c: 15.2792 ± 0.0005 Å
• α: 102.195 ± 0.002°
• β: 90.649 ± 0.002°
• γ: 90.454 ± 0.002°
• Cell volume: 656.86 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0669
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes