Information card for entry 4032983

Structure parameters

• Formula: C16 H12 N2
• Calculated formula: C16 H12 N2
• SMILES: n12c(c3ccccc3)c(c(c1cccc2)C#N)C
• Title of publication: Synthesis of Indolizines via Palladium Catalyzed Annulation of Propargyl Carbonates and 2-(Pyridin-2-yl)acetonitrile Derivatives.
• Authors of publication: Wu, Ting; Chen, Min; Yang, Yuzhu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 11304 - 11309
• a: 17.456 ± 0.002 Å
• b: 9.1464 ± 0.0009 Å
• c: 7.771 ± 0.0011 Å
• α: 90°
• β: 97.656 ± 0.012°
• γ: 90°
• Cell volume: 1229.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0906
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No