Information card for entry 4037820

Structure parameters

• Formula: C19 H13 F3 N2 O4
• Calculated formula: C19 H13 F3 N2 O4
• SMILES: FC(F)(F)c1ccc2c(N3N(C2C(=O)OCC)C(=O)c2ccccc2C3=O)c1
• Title of publication: Ru(II)-Catalyzed C-H Hydroxyalkylation and Mitsunobu Cyclization of N-Aryl Phthalazinones.
• Authors of publication: Kim, Kunyoung; Han, Sang Hoon; Jeoung, Daeun; Ghosh, Prithwish; Kim, Saegun; Kim, Seung Jun; Ku, Jin-Mo; Mishra, Neeraj Kumar; Kim, In Su
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 13.5796 ± 0.0003 Å
• b: 9.3714 ± 0.0002 Å
• c: 15.1038 ± 0.0004 Å
• α: 90°
• β: 115.716 ± 0.002°
• γ: 90°
• Cell volume: 1731.73 ± 0.08 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 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: 0.1183
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No