Information card for entry 7060975

Structure parameters

• Chemical name: 2-(2,4-Dichlorophenyl)-3-hydroxy-4H-chromen-4-one
• Formula: C15 H8 Cl2 O3
• Calculated formula: C15 H8 Cl2 O3
• Title of publication: X-ray characterization, Hirshfeld surface analysis, DFT calculations, in vitro and in silico lipoxygenase inhibition (LOX) studies of dichlorophenyl substituted 3-hydroxy-chromenones
• Authors of publication: Ahmed, Muhammad Naeem; Ghias, Mehreen; Shah, Syed Wadood Ali; Shoaib, Mohammad; Tahir, Muhammad Nawaz; Ashfaq, Muhammad; Ibrahim, Mahmoud A. A.; Andleeb, Hina; Gil, Diego M.; Frontera, Antonio
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 19928 - 19940
• a: 6.4976 ± 0.0005 Å
• b: 8.4557 ± 0.0007 Å
• c: 12.4568 ± 0.0011 Å
• α: 79.643 ± 0.004°
• β: 82.09 ± 0.004°
• γ: 79.56 ± 0.003°
• Cell volume: 658.19 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No