Information card for entry 1554313

Structure parameters

• Common name: Q3
• Formula: C20 H18 N4 O2
• Calculated formula: C20 H18 N4 O2
• SMILES: Oc1n(nc(c1c1nc2ccccc2n(Cc2ccccc2)c1=O)C)C
• Title of publication: Metal-free direct oxidative C–C bond coupling of pyrazolones and quinoxalinones
• Authors of publication: Toonchue, Saowanee; Sumunnee, Ladawan; Phomphrai, Khamphee; Yotphan, Sirilata
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 1928
• a: 8.46 ± 0.02 Å
• b: 9.59 ± 0.02 Å
• c: 11.8 ± 0.03 Å
• α: 97.55 ± 0.09°
• β: 104.24 ± 0.19°
• γ: 108.51 ± 0.13°
• Cell volume: 857 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No