Information card for entry 7159779

Structure parameters

• Formula: C21 H19 F3 N2 O2
• Calculated formula: C21 H19 F3 N2 O2
• SMILES: n1c2ccccc2n(C)c(=O)c1C(C)(C)C1COc2c1cc(cc2)C(F)(F)F
• Title of publication: Radical relay cyclization/C–C bond formation of allyloxy-tethered aryl iodides with quinoxalin-2(1H)-ones via polysulfide anion photocatalysis
• Authors of publication: Zhang, Zhongyi; Zhou, Yaqin; Wang, Jiehui; Zhang, Yicheng; Wang, Lei; Liu, Jie; Zhou, Chao; Wang, Min; Li, Pinhua
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 8
• Pages of publication: 1708 - 1713
• a: 11.15 ± 0.01 Å
• b: 12.826 ± 0.011 Å
• c: 14.113 ± 0.012 Å
• α: 70.08 ± 0.015°
• β: 84.051 ± 0.016°
• γ: 76.432 ± 0.015°
• Cell volume: 1844 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1545
• Residual factor for significantly intense reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No