Information card for entry 7158110

Structure parameters

• Formula: C22 H14 N2 O
• Calculated formula: C22 H14 N2 O
• SMILES: O=C(c1ccccc1)c1n2c(cc(c1c1ccccc1)C#N)ccc2
• Title of publication: A regioselective [4 + 2] annulation approach to 5-acylindolizine-7-carbonitriles: generation of poly-substituted pyridines.
• Authors of publication: Kim, Sunmi; Lee, Jeong Hwa; Yoon, Seok Hyun; Kim, Ikyon
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 26
• Pages of publication: 5806 - 5817
• a: 9.5943 ± 0.0007 Å
• b: 13.0289 ± 0.0008 Å
• c: 13.5767 ± 0.0009 Å
• α: 90°
• β: 98.466 ± 0.006°
• γ: 90°
• Cell volume: 1678.6 ± 0.2 ų
• Cell temperature: 294.39 ± 0.1 K
• Ambient diffraction temperature: 294.39 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No