Crystallography Open Database

Information card for entry 1550963

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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 Å³
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 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.	1550963.cif
214887	2019-05-02	cif/ Adding structures of 1550963, 1550964, 1550965 via cif-deposit CGI script.	1550963.cif