Crystallography Open Database

Information card for entry 4513881

Preview

Coordinates	4513881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 Br N O3 S
Calculated formula	C27 H20 Br N O3 S
SMILES	c1(C(=C(C(=O)c2ccc(cc2)Br)NS(=O)(=O)c2ccccc2)c2ccccc2)ccccc1
Title of publication	Copper-Catalyzed Hydroxyl-Directed Aminoarylation of Alkynes
Authors of publication	Sun, Jiaqiong; Zheng, Guangfan; Xiong, Tao; Zhang, Qiao; Zhao, Jinbo; Li, Yan; Zhang, Qian
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	6
Pages of publication	3674
a	12.857 Å
b	15.123 Å
c	12.073 Å
α	90°
β	102.04°
γ	90°
Cell volume	2295.79 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0805
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
183555 (current)	2016-06-17	cif/ Updating files of 4513881 Original log message: Adding full bibliography for 4513881.cif.	4513881.cif
182854	2016-05-11	cif/ Adding structures of 4513881 via cif-deposit CGI script.	4513881.cif