Information card for entry 2022821

Structure parameters

• Chemical name: (<i>E</i>)-1-(2,4-Dimethylfuran-3-yl)-3-phenylprop-2-en-1-one
• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• Title of publication: Crystal structure and Hirshfeld surface analysis of (E)-1-(2,4-dimethylfuran-3-yl)-3-phenylprop-2-en-1-one
• Authors of publication: Khalilov, Ali N.; Khrustalev, Victor N.; Samigullina, Aida I.; Akkurt, Mehmet; Rzayev, Rovnag M.; Bhattarai, Ajaya; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 8
• a: 5.84787 ± 0.00005 Å
• b: 12.18109 ± 0.00009 Å
• c: 16.24568 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1157.24 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0302
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes