Information card for entry 7117699

Structure parameters

• Formula: C22 H14 N2
• Calculated formula: C22 H14 N2
• SMILES: n1c2ccccc2c(c(c1)c1ccc(cc1)C#N)c1ccccc1
• Title of publication: Palladium(II)-catalysed regioselective synthesis of 3,4-disubstituted quinolines and 2,3,5-trisubstituted pyrroles from alkenes via anti-Markovnikov selectivity
• Authors of publication: Gopal Chandru Senadi; Wan-Ping Hu; Amol Milind Garkhedkar; Siva Senthil Kumar Boominathan; Jeh-Jeng Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13795
• a: 5.8666 ± 0.0005 Å
• b: 11.4535 ± 0.001 Å
• c: 12.2113 ± 0.0012 Å
• α: 83.981 ± 0.008°
• β: 81.526 ± 0.008°
• γ: 76.578 ± 0.008°
• Cell volume: 787.26 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No