Information card for entry 1550965

Structure parameters

• Formula: C24 H24 N4 O2.5
• Calculated formula: C25 H27 N3 O2
• SMILES: O=C(NCc1ccccc1)C12N(CCc3c1[nH]c1c3cccc1)CC=C2C.O(C(=O)C)CC
• 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: 12.3214 ± 0.0012 Å
• b: 8.4434 ± 0.0008 Å
• c: 20.5045 ± 0.0017 Å
• α: 90°
• β: 99.133 ± 0.008°
• γ: 90°
• Cell volume: 2106.1 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1865
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2126
• Weighted residual factors for all reflections included in the refinement: 0.2969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No