Information card for entry 4037731

Structure parameters

• Formula: C18 H14 N2 O2
• Calculated formula: C18 H14 N2 O2
• SMILES: O(C(=O)c1cc2c(c3c(cc2)cccc3)c(c1N)C#N)CC
• Title of publication: Cu(I)-Catalyzed Ligand-free Tandem One Pot or Sequential Annulation via Knoevenagel Intermediate: An Entry into Multifunctional Naphthalenes, Phenanthrenes, Quinolines and Benzo[b]carbazoles.
• Authors of publication: Swamy, K. C. Kumara; Sunke, Rajnikanth; Kalyani, Adula
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 7.3 ± 0.002 Å
• b: 9.493 ± 0.004 Å
• c: 10.779 ± 0.005 Å
• α: 103.929 ± 0.012°
• β: 98.125 ± 0.012°
• γ: 97.414 ± 0.016°
• Cell volume: 707.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0605
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No