Information card for entry 4037821

Structure parameters

• Formula: C18 H14 N2 O5
• Calculated formula: C18 H14 N2 O5
• SMILES: OC1(N2N(C(=O)c3c(C2=O)cccc3)c2ccccc12)C(=O)OCC
• 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: 12.8854 ± 0.0002 Å
• b: 16.3596 ± 0.0003 Å
• c: 7.595 ± 0.0001 Å
• α: 90°
• β: 91.524 ± 0.001°
• γ: 90°
• Cell volume: 1600.46 ± 0.04 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No