Information card for entry 1550963

Structure parameters

• Formula: C16 H18 N2 O
• Calculated formula: C16 H18 N2 O
• SMILES: O=C(N1CCc2c([nH]c3c2cccc3)C(=CC1)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: 17.1343 ± 0.0002 Å
• b: 10.09453 ± 0.00012 Å
• c: 15.428 ± 0.0002 Å
• α: 90°
• β: 92.6644 ± 0.0012°
• γ: 90°
• Cell volume: 2665.58 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0433
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No