Information card for entry 2022850

Structure parameters

• Chemical name: (2<i>E</i>)-1-(4-Bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
• Formula: C16 H13 Br O
• Calculated formula: C16 H13 Br O
• Title of publication: Crystal structure and Hirshfeld surface analysis of (2E)-1-(4-bromophenyl)-3-(2-methylphenyl)prop-2-en-1-one
• Authors of publication: Akkurt, Mehmet; Naghiyev, Farid N.; Khrustalev, Victor N.; Asadov, Khammed A.; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 9
• Pages of publication: 847 - 851
• a: 3.942 Å
• b: 11.5915 ± 0.0002 Å
• c: 28.0387 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1281.19 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes