Information card for entry 1542666

Structure parameters

• Formula: C17 H13 Br N2 O2
• Calculated formula: C17 H13 Br N2 O2
• SMILES: Brc1ccc2nc(c(nc2c1)C(=O)OCC)c1ccccc1
• Title of publication: Synthesis of Quinoxaline Derivatives via Tandem Oxidative Azidation/Cyclization Reaction of N-Arylenamines.
• Authors of publication: Ma, Haichao; Li, Dianjun; Yu, Wei
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 868 - 871
• a: 4.4677 ± 0.0002 Å
• b: 16.8234 ± 0.0008 Å
• c: 20.1968 ± 0.0011 Å
• α: 90°
• β: 92.566 ± 0.005°
• γ: 90°
• Cell volume: 1516.51 ± 0.13 ų
• Cell temperature: 294.06 ± 0.1 K
• Ambient diffraction temperature: 294.06 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No