Crystallography Open Database

Information card for entry 4038477

Preview

Coordinates	4038477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 F3 N2 O S
Calculated formula	C18 H17 F3 N2 O S
Title of publication	Copper-Catalyzed Three-Component Redox-Neutral Ring Opening of Benzothiazoles to 1-Amino-<i>N</i>-(2-(phenylthio)phenyl)methanimine.
Authors of publication	Zheng, Nian; Liu, Ce; Ding, Ya-Nan; Shi, Wei-Yu; Zhang, Bo-Sheng; Liang, Yong-Min
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	12
Pages of publication	7666 - 7673
a	7.56093 ± 0.00016 Å
b	10.6632 ± 0.0002 Å
c	22.1615 ± 0.0005 Å
α	90°
β	91.968 ± 0.002°
γ	90°
Cell volume	1785.69 ± 0.06 Å³
Cell temperature	290.73 ± 0.1 K
Ambient diffraction temperature	290.73 ± 0.1 K
Number of distinct elements	6
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	0.046
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1095
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
253747 (current)	2020-07-04	cif/ Updating files of 4038476, 4038477, 4038478 Original log message: Adding full bibliography for 4038476--4038478.cif.	4038477.cif
253069	2020-06-11	cif/ Adding structures of 4038477 via cif-deposit CGI script.	4038477.cif