Crystallography Open Database

Information card for entry 7238046

Preview

Coordinates	7238046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 N2 O
Calculated formula	C9 H12 N2 O
Title of publication	Multi-component solvent-free cascade reaction of 2-cyanoacetamides: regioselective synthesis of pyridin-2-ones bearing quaternary centers
Authors of publication	Kong, Lingbin; Huang, Rong; He, Haodan; Fan, Yunxiang; Lin, Jun; Yan, Shengjiao
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	1
Pages of publication	256 - 264
a	6.4219 ± 0.0012 Å
b	10.741 ± 0.002 Å
c	13.507 ± 0.003 Å
α	90°
β	95.887 ± 0.003°
γ	90°
Cell volume	926.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
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	0.1226
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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
257574 (current)	2020-10-06	cif/ Updating files of 7238046, 7238047 Original log message: Adding full bibliography for 7238046--7238047.cif.	7238046.cif
247758	2020-02-04	cif/ Updating files of 7238046, 7238047 Original log message: Adding full bibliography for 7238046--7238047.cif.	7238046.cif
242690	2019-11-26	cif/ Adding structures of 7238046, 7238047 via cif-deposit CGI script.	7238046.cif