Crystallography Open Database

Information card for entry 1506673

Preview

Coordinates	1506673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 F4 N2 O3
Calculated formula	C18 H14 F4 N2 O3
SMILES	Fc1ccc(C2NC(OC(=C2)c2ccccc2)=[NH2+])cc1.[O-]C(=O)C(F)(F)F
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	8.057 ± 0.001 Å
b	18.472 ± 0.004 Å
c	12.023 ± 0.002 Å
α	90°
β	94.8 ± 0.02°
γ	90°
Cell volume	1783.1 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1112
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1267
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	0.949
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506673.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506673.cif
50491	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506673 via cif-deposit CGI script.	1506673.cif