Crystallography Open Database

Information card for entry 7158100

Preview

Coordinates	7158100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12.5 N O4
Calculated formula	C12 H12.413 N O4
Title of publication	A copper iodide-catalyzed coupling reaction of benzofuran-3(2H)-ones with amines: an approach to α-ketoamides.
Authors of publication	Chen, Rongxiang; Jia, Ruo-Ling; Li, Wenbo; Zhao, Wei; Wang, Kai-Kai; Wang, Zhan-Yong; Ma, Xueji; Dai, Wei; Sun, Aili
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	24
Pages of publication	5294 - 5297
a	12.5895 ± 0.0017 Å
b	5.0682 ± 0.0007 Å
c	18.033 ± 0.002 Å
α	90°
β	92.174 ± 0.002°
γ	90°
Cell volume	1149.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0603
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
267226 (current)	2021-07-05	cif/ Updating files of 7158100 Original log message: Adding full bibliography for 7158100.cif.	7158100.cif
265533	2021-05-27	cif/ Adding structures of 7158100 via cif-deposit CGI script.	7158100.cif