Information card for entry 7219362

Structure parameters

• Chemical name: 3-(2-(4-fluorobenzyl)-6-p-tolylpyrimidin-4-yl)-2H-chromen-2-one
• Formula: C27 H19 F N2 O2
• Calculated formula: C27 H19 F N2 O2
• SMILES: Fc1ccc(Cc2nc(cc(n2)c2c(=O)oc3c(c2)cccc3)c2ccc(cc2)C)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: 8.0072 ± 0.0003 Å
• b: 10.1043 ± 0.0004 Å
• c: 13.211 ± 0.0005 Å
• α: 100.264 ± 0.002°
• β: 90.006 ± 0.002°
• γ: 93.327 ± 0.003°
• Cell volume: 1049.93 ± 0.07 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: 0.0593
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No