Information card for entry 7117701

Structure parameters

• Formula: C16 H10 N2
• Calculated formula: C16 H10 N2
• SMILES: n1c2ccccc2c(c(c1)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: 11.476 ± 0.0011 Å
• b: 6.7685 ± 0.0005 Å
• c: 15.8831 ± 0.0016 Å
• α: 90°
• β: 106.572 ± 0.01°
• γ: 90°
• Cell volume: 1182.5 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• 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: 0.1032
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No