Crystallography Open Database

Information card for entry 1564681

Preview

Coordinates	1564681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O2
Calculated formula	C17 H15 N O2
SMILES	O=C1N2c3c(cccc3)[C@@H](CCO)[C@H]2c2c1cccc2.O=C1N2c3c(cccc3)[C@H](CCO)[C@@H]2c2c1cccc2
Title of publication	Direct Photo-Induced Reductive Heck Cyclization of Indoles for Efficient Preparation of Polycyclic Indolinyl Compounds
Authors of publication	Yu, Daohong; To, Wai-Pong; Liu, Yungen; Wu, Liangliang; You, Tingjie; Ling, Jesse; Che, Chi-Ming
Journal of publication	Chemical Science
Year of publication	2021
a	10.4073 ± 0.0006 Å
b	8.7265 ± 0.0005 Å
c	14.6032 ± 0.0007 Å
α	90°
β	94.709 ± 0.002°
γ	90°
Cell volume	1321.78 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0919
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269188 (current)	2021-09-18	cif/ Adding structures of 1564681, 1564682 via cif-deposit CGI script.	1564681.cif