Information card for entry 7159840

Structure parameters

• Formula: C18 H18 N2 O
• Calculated formula: C18 H18 N2 O
• SMILES: O=C(c1ccc(C(C)(C)C)cc1)c1n[nH]c2c1cccc2
• 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: 15.7784 ± 0.0019 Å
• b: 7.2071 ± 0.0009 Å
• c: 13.3839 ± 0.0014 Å
• α: 90°
• β: 97.417 ± 0.003°
• γ: 90°
• Cell volume: 1509.2 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No