Crystallography Open Database

Information card for entry 1550964

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1550964.cif
214887	2019-05-02	cif/ Adding structures of 1550963, 1550964, 1550965 via cif-deposit CGI script.	1550964.cif