Crystallography Open Database

Information card for entry 1506674

Preview

Coordinates	1506674.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 F4 N2 O3
Calculated formula	C20 H18 F4 N2 O3
SMILES	Fc1ccc(C2[NH+]=C(OC(=C2)c2ccccc2)NCC)cc1.FC(F)(F)C(=O)[O-]
Title of publication	A novel three-component one-pot reaction involving alkynes, urea or thiourea, and aldehydes.
Authors of publication	Huang, Shenlin; Pan, Yuanjiang; Zhu, Yulin; Wu, Anxin
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	17
Pages of publication	3797 - 3799
a	26.939 ± 0.001 Å
b	8.9373 ± 0.0003 Å
c	18.5928 ± 0.0007 Å
α	90°
β	118.072 ± 0.001°
γ	90°
Cell volume	3949.8 ± 0.3 Å³
Cell temperature	295 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.223
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506674.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506674.cif
50492	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506674 via cif-deposit CGI script.	1506674.cif