Information card for entry 7060512

Structure parameters

• Formula: C45 H28 F6 N2 O2
• Calculated formula: C45 H28 F6 N2 O2
• SMILES: FC(F)(F)C(OC(=O)c1c(N2c3nc(c(c4c3c(C(c3ccccc3)=C2c2ccccc2)ccc4)c2ccccc2)c2ccccc2)cccc1)C(F)(F)F
• Title of publication: The Rh(iii)-catalysed C‒H/N‒H annulation of 2-thienyl- and 2-phenyl-quinazolin-4(3H)-ones with diphenylacetylene
• Authors of publication: Moshkina, Tatyana N.; Nosova, Emiliya V.; Lipunova, Galina N.; Zhilina, Ekaterina F.; Slepukhin, Pavel A.; Nikonov, Igor L.; Charushin, Valery N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8456 - 8466
• a: 10.8731 ± 0.0013 Å
• b: 12.7566 ± 0.0016 Å
• c: 14.5064 ± 0.0019 Å
• α: 66.069 ± 0.012°
• β: 86.317 ± 0.01°
• γ: 85.015 ± 0.01°
• Cell volume: 1831.2 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1986
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No