Information card for entry 7248100

Structure parameters

• Chemical name: 3-benzoyl-1-(4-fluorophenyl)-9-methyl-1,5,6,10b-tetrahydro-[1,2,4]triazolo[5,1-a]isoquinolin-2(3H)-one
• Formula: C24 H20 F N3 O2
• Calculated formula: C24 H20 F N3 O2
• SMILES: Fc1ccc(N2C(=O)N(N3C2c2cc(ccc2CC3)C)C(=O)c2ccccc2)cc1
• Title of publication: Transition-metal-free [3 + 2] cycloaddition of C,N-cycloazomethylimines with in situ formed isocyanates from dioxazolones: a facile synthesis of triazolinones
• Authors of publication: Chen, Lei; Yang, Peiyao; Wang, Qiuying; Zhao, Zhongxiang; Cui, Hui; Zhu, Liping
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 3522 - 3526
• a: 9.5606 ± 0.0002 Å
• b: 22.0542 ± 0.0004 Å
• c: 9.7194 ± 0.0002 Å
• α: 90°
• β: 108.419 ± 0.002°
• γ: 90°
• Cell volume: 1944.36 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No