Information card for entry 2022270

Structure parameters

• Chemical name: (<i>E</i>)-1-(2,4-Dichlorophenyl)- 3-[4-(morpholin-4-yl)phenyl]prop-2-en-1-one
• Formula: C19 H17 Cl2 N O2
• Calculated formula: C19 H17 Cl2 N O2
• SMILES: c1(c(Cl)cc(Cl)cc1)C(=O)/C=C/c1ccc(cc1)N1CCOCC1
• Title of publication: First COVID-19 molecular docking with a chalcone-based compound: synthesis, single-crystal structure and Hirshfeld surface analysis study
• Authors of publication: Alsafi, Mona A.; Hughes, David L.; Said, Musa A.
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• a: 3.96521 ± 0.00009 Å
• b: 16.7005 ± 0.0004 Å
• c: 12.4252 ± 0.0002 Å
• α: 90°
• β: 91.185 ± 0.002°
• γ: 90°
• Cell volume: 822.63 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes