Information card for entry 7159841

Structure parameters

• Formula: C17 H16 N2 O
• Calculated formula: C17 H16 N2 O
• SMILES: O=C1c2c(NN=C1CCCc1ccccc1)cccc2
• 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: 12.7391 ± 0.0007 Å
• b: 9.0644 ± 0.0005 Å
• c: 24.8179 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2865.8 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1315
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2234
• Weighted residual factors for all reflections included in the refinement: 0.2452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No