Information card for entry 4034665

Structure parameters

• Formula: C13 H13 N3 O
• Calculated formula: C13 H13 N3 O
• SMILES: O=c1n(c2ccccc2nc1CCCC#N)C
• Title of publication: Metal-Free Direct C-H Cyanoalkylation of Quinoxalin-2(1 H)-Ones by Organic Photoredox Catalysis.
• Authors of publication: Zhang, Wei; Pan, Yu-Liang; Yang, Chen; Chen, Li; Li, Xin; Cheng, Jin-Pei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7786 - 7795
• a: 15.447 ± 0.003 Å
• b: 4.7022 ± 0.0009 Å
• c: 16.247 ± 0.003 Å
• α: 90°
• β: 103.12 ± 0.03°
• γ: 90°
• Cell volume: 1149.3 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No