Information card for entry 7060977

Structure parameters

• Chemical name: 2-(2,6-Dichlorophenyl)-3-hydroxy-4H-chromen-4-one
• Formula: C15 H8 Cl2 O3
• Calculated formula: C15 H8 Cl2 O3
• SMILES: Clc1c(C2Oc3ccccc3C(=O)C=2O)c(Cl)ccc1
• 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: 7.6464 ± 0.0005 Å
• b: 11.3272 ± 0.0007 Å
• c: 15.5325 ± 0.001 Å
• α: 90°
• β: 101.017 ± 0.003°
• γ: 90°
• Cell volume: 1320.51 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No