Crystallography Open Database

Information card for entry 4027170

Preview

Coordinates	4027170.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H20 Cl2 N2 O2 S
Calculated formula	C31 H20 Cl2 N2 O2 S
SMILES	Clc1ccc2c(=O)c3C(C(=C(N(c3sc2c1)c1ccccc1)N)C(=O)c1ccccc1)c1ccc(Cl)cc1
Title of publication	Modulating the Reactivity of Functionalized N,S-Ketene Acetal in MCR: Selective Synthesis of Tetrahydropyridines and Thiochromeno[2,3-b]pyridines via DABCO-Catalyzed Tandem Annulation
Authors of publication	Li-Rong Wen; Yong-Jie Shi; Guang-Yuan Liu; Ming Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	4252 - 4260
a	9.5186 ± 0.0018 Å
b	17.509 ± 0.004 Å
c	15.532 ± 0.003 Å
α	90°
β	92.392 ± 0.003°
γ	90°
Cell volume	2586.3 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0688
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1339
Goodness-of-fit parameter for all reflections included in the refinement	1.16
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
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027170.cif
81238	2013-04-14	cif/ Adding structures of 4027170 via cif-deposit CGI script.	4027170.cif