Information card for entry 2243553

Structure parameters

• Common name: 3'-Bromo-4-methylchalcone
• Chemical name: 1-(2-Bromophenyl)-3-(4-methylphenyl)prop-2-en-1-one
• Formula: C16 H13 Br O
• Calculated formula: C16 H13 Br O
• SMILES: Brc1cc(C(=O)/C=C/c2ccc(cc2)C)ccc1
• 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: 5.9282 ± 0.0006 Å
• b: 7.3614 ± 0.0008 Å
• c: 14.6747 ± 0.0016 Å
• α: 88.532 ± 0.003°
• β: 82.199 ± 0.003°
• γ: 87.457 ± 0.003°
• Cell volume: 633.73 ± 0.12 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: 0.0256
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes