Crystallography Open Database

Information card for entry 4033863

Preview

Coordinates	4033863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N2 O4
Calculated formula	C17 H20 N2 O4
SMILES	O=C(OCC)c1nn(c(c1)C(=O)OC(C)(C)C)c1ccccc1
Title of publication	Iodine-Catalyzed Regioselective Oxidative Cyclization of Aldehyde Hydrazones with Electron-Deficient Olefins for the Synthesis of Mefenpyr-Diethyl.
Authors of publication	Zhu, Jia-Nan; Wang, Wen-Kang; Zheng, Jian; Lin, Hao-Peng; Deng, Yun-Xia; Zhao, Sheng-Yin
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	17
Pages of publication	11032 - 11041
a	10.1158 ± 0.0004 Å
b	17.6903 ± 0.0006 Å
c	10.7433 ± 0.0004 Å
α	90°
β	117.075 ± 0.001°
γ	90°
Cell volume	1711.84 ± 0.11 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
222440 (current)	2019-11-04	cif/ Adding structures of 4033863 via cif-deposit CGI script.	4033863.cif