Information card for entry 2243552

Structure parameters

• Common name: 3'-Cyano-4-methylchalcone
• Chemical name: 2-[3-(4-Methylphenyl)prop-2-enoyl]benzonitrile
• Formula: C17 H13 N O
• Calculated formula: C17 H13 N O
• SMILES: O=C(/C=C/c1ccc(cc1)C)c1cc(ccc1)C#N
• Title of publication: Crystal structure and Hirshfeld analysis of 3'-bromo-4-methylchalcone and 3'-cyano-4-methylchalcone
• Authors of publication: Battaglia, Zachary O.; Kersten, Jordan T.; Nicol, Elise M.; Whitworth, Paloma; Wheeler, Kraig A.; Hall, Charlie L.; Potticary, Jason; Hamilton, Victoria; Hall, Simon R.; D'Ambruoso, Gemma D.; Matsumoto, Masaomi; Warren, Stephen D.; Cremeens, Matthew E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1496 - 1502
• a: 7.2986 ± 0.0001 Å
• b: 5.8504 ± 0.0001 Å
• c: 29.7783 ± 0.0005 Å
• α: 90°
• β: 94.525 ± 0.001°
• γ: 90°
• Cell volume: 1267.56 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes