Crystallography Open Database

Information card for entry 7153893

Preview

Coordinates	7153893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H40 Cl6 N2 O3
Calculated formula	C35 H40 Cl6 N2 O3
SMILES	C1(=O)C(=O)N(C(/C=C(c2ccc(cc2)C)\C#Cc2ccc(cc2)C)(N1C1CCCCC1)O)C1CCCCC1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Selective synthesis of (Z)-2-enynyl-2-hydroxy-imidazolidine-4,5-diones via Cu(i)-mediated multicomponent coupling of terminal alkynes, carbodiimides and oxalyl chloride.
Authors of publication	Zhao, Fei; Li, Yuexing; Wang, Yang; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	21
Pages of publication	3336 - 3339
a	10.058 ± 0.002 Å
b	25.771 ± 0.005 Å
c	14.912 ± 0.003 Å
α	90°
β	106.01 ± 0.03°
γ	90°
Cell volume	3715.3 ± 1.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.1898
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153893.cif
116110	2014-06-07	cif/ Adding structures of 7153892, 7153893 via cif-deposit CGI script.	7153893.cif