Information card for entry 7158692

Structure parameters

• Formula: C21 H14 N2 O4
• Calculated formula: C21 H14 N2 O4
• SMILES: N12C(=O)c3c(C(=O)N2[C@@]2(c4c1ccc(c4)C)CC(=O)C=CC2=O)cccc3
• Title of publication: Ruthenium-Catalyzed (Spiro)Annulation of N-Aryl-2,3-dihydrophthalazine-1,4-diones with Quinones to Access Pentacyclic Spiro-Indazolones and Fused-Cinnolines
• Authors of publication: Naharwal, Sushma; Karishma, Pidiyara; Mahesha, Chikkagundagal K.; Bajaj, Kiran; Mandal, Sanjay; Sakhuja, Rajeev
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 10.8392 ± 0.001 Å
• b: 6.9083 ± 0.0006 Å
• c: 13.2119 ± 0.0011 Å
• α: 90°
• β: 108.035 ± 0.003°
• γ: 90°
• Cell volume: 940.71 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1613
• Residual factor for significantly intense reflections: 0.1454
• Weighted residual factors for significantly intense reflections: 0.3853
• Weighted residual factors for all reflections included in the refinement: 0.4103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.706
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No