Crystallography Open Database

Information card for entry 7126000

Preview

Coordinates	7126000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 Br N O2
Calculated formula	C18 H18 Br N O2
SMILES	Brc1cc(O)c(c2c(NC(=O)C)c3c(cc2)CCCC3)cc1
Title of publication	Ir(iii)-Catalyzed direct C-H functionalization of N-phenylacetamide with α-diazo quinones: a novel strategy for producing 2-hydroxy-2'-amino-1,2'-biaryl scaffolds.
Authors of publication	Li, Xingjun; Wang, Jiang; Xie, Xiong; Dai, Wenhao; Han, Xu; Chen, Kaixian; Liu, Hong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	23
Pages of publication	3441 - 3444
a	11.5591 ± 0.0003 Å
b	7.965 ± 0.0002 Å
c	17.2106 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1584.55 ± 0.07 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0688
Weighted residual factors for all reflections included in the refinement	0.0722
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
250196 (current)	2020-04-05	cif/ Updating files of 7125998, 7125999, 7126000, 7126001 Original log message: Adding full bibliography for 7125998--7126001.cif.	7126000.cif
248108	2020-02-13	cif/ Adding structures of 7125998, 7125999, 7126000, 7126001 via cif-deposit CGI script.	7126000.cif