Information card for entry 7159924

Structure parameters

• Formula: C16 H9 N3 O
• Calculated formula: C16 H9 N3 O
• Title of publication: BPO-Promoted [4 + 2] cyclization of enaminones and o-phenylenediamines to 2-acyl quinoxalines via a cascade transamination and C–H amination
• Authors of publication: Feng, Heng; Hou, Jie; Mu, Xiaonan; Zheng, Renhua; Geng, Xiao; Wang, Lei
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 12.5878 ± 0.0004 Å
• b: 9.5702 ± 0.0003 Å
• c: 21.3754 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2575.05 ± 0.14 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No