Information card for entry 1518403

Structure parameters

• Formula: C25 H17 N O
• Calculated formula: C25 H17 N O
• SMILES: n12c(c3cc(c4ccccc4)ccc3c1cccc2)C(=O)c1ccccc1
• Title of publication: Facile Synthesis of 6-Acylated Pyrido[2,1-a]isoindoles from 2-Arylpyridines and γ-Substituted tert-Propargyl Alcohols via Rhodium-Catalyzed C-H Bond Activation and β-Carbon Elimination.
• Authors of publication: Wang, Zhen; Li, Ting
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1348
• a: 8.2167 ± 0.0008 Å
• b: 16.3939 ± 0.0017 Å
• c: 25.795 ± 0.003 Å
• α: 90°
• β: 86.989 ± 0.009°
• γ: 90°
• Cell volume: 3469.9 ± 0.6 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2551
• Residual factor for significantly intense reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.1608
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No