Information card for entry 4027598

Structure parameters

• Formula: C19 H15 N
• Calculated formula: C19 H15 N
• SMILES: c1cccc2c1cc(c1cccc3c1cccc3)n2C
• Title of publication: Pd(0)-Catalyzed Decarboxylative Coupling and Tandem C-H Arylation/Decarboxylation for the Synthesis of Heteroaromatic Biaryls
• Authors of publication: Debkumar Nandi; Yang-Ming Jhou; Jhen-Yi Lee; Bing-Chiuan Kuo; Chien-Yu Liu; Pei-Wen Huang; Hon Man Lee
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9384 - 9390
• a: 10.3353 ± 0.0002 Å
• b: 19.1288 ± 0.0004 Å
• c: 7.0464 ± 0.0001 Å
• α: 90°
• β: 97.652 ± 0.001°
• γ: 90°
• Cell volume: 1380.68 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No