Information card for entry 4038691

Structure parameters

• Formula: C21 H15 N3 O2
• Calculated formula: C21 H15 N3 O2
• SMILES: c12c(c3c(cc2)ccc2c3NC=CC2=O)nccc1c1ccncc1.O
• Title of publication: Synthesis and Basicity Studies of Quinolino[7,8-h]quinoline Derivatives
• Authors of publication: Rowlands, Gareth J.; Severinsen, Rebecca J.; Buchanan, Jenna K.; Shaffer, Karl J.; Jameson, Heather T.; Thennakoon, Nishani; Leito, Ivo; Lõkov, Märt; Kütt, Agnes; Vianello, Robert; Despotović, Ines; Radić, Nena; Plieger, Paul G.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 3.8353 ± 0.0001 Å
• b: 23.3888 ± 0.0006 Å
• c: 16.9879 ± 0.0012 Å
• α: 90°
• β: 93.51 ± 0.007°
• γ: 90°
• Cell volume: 1521.01 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No