Information card for entry 7159842

Structure parameters

• Formula: C17 H11 Br N2 O
• Calculated formula: C17 H11 Br N2 O
• SMILES: Brc1cc2c(N(N=C(c3ccccc3)C2=O)CC#C)cc1
• Title of publication: Synthesis of trifluoroethoxy/aryloxy cinnolines, cinnolinones and indazoles from <i>o</i>-alkynylanilines <i>via</i> metal-free diazotization reagent.
• Authors of publication: Kumar, Madan; Goswami, Avijit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 13
• Pages of publication: 2608 - 2619
• a: 5.1247 ± 0.0005 Å
• b: 13.5141 ± 0.0015 Å
• c: 20.781 ± 0.002 Å
• α: 90°
• β: 94.934 ± 0.005°
• γ: 90°
• Cell volume: 1433.9 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No