Crystallography Open Database

Information card for entry 7157533

Preview

Coordinates	7157533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 Br N2 O3
Calculated formula	C20 H17 Br N2 O3
SMILES	Brc1ccc(c2c1cccc2C(=O)OC(C)C)NC(=O)c1ccccn1
Title of publication	Palladium-catalyzed C8-H alkoxycarbonylation of 1-naphthylamines with alkyl chloroformates.
Authors of publication	Shi, Yaqi; Yang, Fan; Wu, Yangjie
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	24
Pages of publication	4628 - 4637
a	16.6385 ± 0.0013 Å
b	14.3268 ± 0.0008 Å
c	7.7041 ± 0.0005 Å
α	90°
β	100.731 ± 0.007°
γ	90°
Cell volume	1804.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0755
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
253975 (current)	2020-07-06	cif/ Updating files of 7157533 Original log message: Adding full bibliography for 7157533.cif.	7157533.cif
252975	2020-06-06	cif/ Adding structures of 7157533 via cif-deposit CGI script.	7157533.cif