Information card for entry 1550964

Structure parameters

• Formula: C16 H18 N2
• Calculated formula: C16 H18 N2
• SMILES: N1=C2[C@@]3(c4ccccc14)CCN(CC3=C)C2(C)C
• Title of publication: Zn(OTf)2-mediated annulations of N-propargylated tetrahydrocarbolines: divergent synthesis of four distinct alkaloidal scaffolds
• Authors of publication: Yorimoto, Sadaiwa; Tsubouchi, Akira; Mizoguchi, Haruki; Oikawa, Hideaki; Tsunekawa, Yoshiaki; Ichino, Tomoya; Maeda, Satoshi; Oguri, Hiroki
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.1973 ± 0.0016 Å
• b: 11.006 ± 0.003 Å
• c: 16.413 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1300.1 ± 0.6 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No