Information card for entry 4035242

Structure parameters

• Formula: C18 H13 F N2 O5
• Calculated formula: C18 H13 F N2 O5
• SMILES: O(C(=O)C1(O)N2N(C(=O)c3ccccc3C2=O)c2ccc(F)cc12)CC
• Title of publication: Additive-Driven Rhodium-Catalyzed [4+1]/[4+2] Annulations of N-Arylphthalazine-1,4-dione with α-Diazo Carbonyl Compounds.
• Authors of publication: Karishma, Pidiyara; Mahesha, Chikkagundagal K.; Agarwal, Devesh S.; Mandal, Sanjay K.; Sakhuja, Rajeev
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11661 - 11673
• a: 8.4553 ± 0.0015 Å
• b: 21.077 ± 0.004 Å
• c: 8.8999 ± 0.0015 Å
• α: 90°
• β: 96.762 ± 0.003°
• γ: 90°
• Cell volume: 1575 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0738
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No