Information card for entry 1554314

Structure parameters

• Common name: Q5
• Formula: C15 H16 N4 O2
• Calculated formula: C15 H16 N4 O2
• SMILES: Oc1n(nc(c1c1nc2c(n(c1=O)CC)cccc2)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: 9.998 ± 0.005 Å
• b: 9.281 ± 0.004 Å
• c: 14.416 ± 0.006 Å
• α: 90°
• β: 95.77 ± 0.02°
• γ: 90°
• Cell volume: 1330.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No