Information card for entry 4024772

Structure parameters

• Formula: C19 H27 N3
• Calculated formula: C19 H27 N3
• SMILES: N1=C2N(C(=Cc3ccccc23)CN(C(C)C)C(C)C)CCC1
• Title of publication: Rapid Access to 3-(Aminomethyl)isoquinoline-Fused Polycyclic Compounds by Copper-Catalyzed Four-Component Coupling, Cascade Cyclization, and Oxidation
• Authors of publication: Yusuke Ohta; Yushi Kubota; Tsuyoshi Watabe; Hiroaki Chiba; Shinya Oishi; Nobutaka Fujii; Hiroaki Ohno
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6299 - 6302
• a: 12.2188 ± 0.0006 Å
• b: 11.5364 ± 0.0006 Å
• c: 12.5909 ± 0.0007 Å
• α: 90°
• β: 107.823 ± 0.001°
• γ: 90°
• Cell volume: 1689.6 ± 0.2 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.788
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No