Information card for entry 1543398

Structure parameters

• Formula: C16 H13 N3 O
• Calculated formula: C16 H13 N3 O
• SMILES: O=C(Nc1c2c(nnc1c1ccccc1)cccc2)C
• Title of publication: BF3-Etherate-Promoted Cascade Reaction of 2-Alkynylanilines with Nitriles: One-Pot Assembly of 4-Amido-Cinnolines.
• Authors of publication: Senadi, Gopal Chandru; Gore, Babasaheb Sopan; Hu, Wan-Ping; Wang, Jeh-Jeng
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 12
• Pages of publication: 2890 - 2893
• a: 19.0121 ± 0.0008 Å
• b: 4.9106 ± 0.0002 Å
• c: 14.288 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1333.94 ± 0.1 ų
• Cell temperature: 302 ± 2 K
• Ambient diffraction temperature: 302 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No