Information card for entry 7219363

Structure parameters

• Chemical name: 3-(2-(4-fluorobenzyl)-6-(4-methoxyphenyl)pyrimidin-4-yl)-2H-chromen-2-one
• Formula: C27 H19 F N2 O3
• Calculated formula: C27 H19 F N2 O3
• SMILES: Fc1ccc(Cc2nc(cc(n2)c2c(=O)oc3c(c2)cccc3)c2ccc(OC)cc2)cc1
• Title of publication: Microwave-assisted synthesis of new fluorinated coumarin‒pyrimidine hybrids as potent anticancer agents, their DNA cleavage and X-ray crystal studies
• Authors of publication: Hosamani, Kallappa. M.; Reddy, Dinesh S.; Devarajegowda, Hirihalli. C.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 11261
• a: 8.133 ± 0.0002 Å
• b: 10.2945 ± 0.0002 Å
• c: 12.7544 ± 0.0003 Å
• α: 101.192 ± 0.001°
• β: 90.344 ± 0.001°
• γ: 95.499 ± 0.001°
• Cell volume: 1042.4 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No