Information card for entry 4034383

Structure parameters

• Formula: C18 H14 N2 O
• Calculated formula: C18 H14 N2 O
• SMILES: O=C1NC2N(C=Cc3ccccc23)C(c2ccccc2)=C1
• Title of publication: Cyanoacetylenes as Triggers and Partners in KOH-Assisted Assemblies of Quinoline-Based Dihydropyrimido[1,2-<i>a</i>]quinolin-3-ones on Water.
• Authors of publication: Belyaeva, Kseniya V.; Nikitina, Lina P.; Mal'kina, Anastasiya G.; Afonin, Andrei V.; Vashchenko, Alexander V.; Trofimov, Boris A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 15
• Pages of publication: 9726 - 9733
• a: 7.9945 ± 0.0013 Å
• b: 8.1909 ± 0.0014 Å
• c: 11.3613 ± 0.0019 Å
• α: 108.674 ± 0.005°
• β: 101.616 ± 0.005°
• γ: 98.853 ± 0.006°
• Cell volume: 671 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No