Information card for entry 7117700

Structure parameters

• Formula: C22 H15 N O2
• Calculated formula: C22 H15 N O2
• SMILES: O=C(Oc1ccccc1)c1cnc2ccccc2c1c1ccccc1
• 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: 10.0557 ± 0.001 Å
• b: 10.3647 ± 0.0011 Å
• c: 15.6302 ± 0.0017 Å
• α: 90°
• β: 97.658 ± 0.004°
• γ: 90°
• Cell volume: 1614.5 ± 0.3 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 2 K
• Number of distinct elements: 4
• 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: 0.0521
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No