Crystallography Open Database

Information card for entry 4033337

Preview

Coordinates	4033337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O6
Calculated formula	C18 H22 N2 O6
SMILES	O=C(OCC)C1=C(N(C[C@@H]([C@@H]1c1cccc(N(=O)=O)c1)C(=O)OC)C)C.O=C(OCC)C1=C(N(C[C@H]([C@H]1c1cccc(N(=O)=O)c1)C(=O)OC)C)C
Title of publication	Organocatalytic Synthesis of 4-Aryl-1,2,3,4-tetrahydropyridines from Morita-Baylis-Hillman Carbonates through a One-Pot Three-Component Cyclization.
Authors of publication	Wei, Jian; Li, Yuntong; Tao, Cheng; Wang, Huifei; Cheng, Bin; Zhai, Hongbin; Li, Yun
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	2
Pages of publication	835 - 842
a	14.5912 ± 0.0007 Å
b	8.463 ± 0.0004 Å
c	14.9815 ± 0.0009 Å
α	90°
β	103.38 ± 0.005°
γ	90°
Cell volume	1799.78 ± 0.17 Å³
Cell temperature	290.84 ± 0.1 K
Ambient diffraction temperature	290.84 ± 0.1 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	0.0858
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
227552 (current)	2019-11-12	cif/ Updating files of 4033337, 4033338, 4033339, 4033340 Original log message: Adding full bibliography for 4033337--4033340.cif.	4033337.cif
205042	2018-01-11	cif/ Adding structures of 4033337 via cif-deposit CGI script.	4033337.cif