Crystallography Open Database

Information card for entry 1516121

Preview

Coordinates	1516121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N O3
Calculated formula	C15 H11 N O3
SMILES	O=C(C(=O)c1ccccc1)NC(=O)c1ccccc1
Title of publication	I2-Catalyzed Oxidative Cross-Coupling of Methyl Ketones and Benzamidines Hydrochloride: A Facile Access to α-Ketoimides.
Authors of publication	Wu, Xia; Gao, Qinghe; Liu, Shan; Wu, Anxin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	2888 - 2891
a	5.502 ± 0.004 Å
b	21.052 ± 0.015 Å
c	21.138 ± 0.015 Å
α	88.513 ± 0.011°
β	82.982 ± 0.012°
γ	85.62 ± 0.012°
Cell volume	2423 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1953
Residual factor for significantly intense reflections	0.1586
Weighted residual factors for significantly intense reflections	0.4124
Weighted residual factors for all reflections included in the refinement	0.4504
Goodness-of-fit parameter for all reflections included in the refinement	1.623
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516121.cif
119322	2014-07-05	cif/ Updating files of 1516121 Original log message: Adding full bibliography for 1516121.cif.	1516121.cif
113844	2014-05-16	cif/ Adding structures of 1516121 via cif-deposit CGI script.	1516121.cif