Crystallography Open Database

Information card for entry 1540569

Preview

Coordinates	1540569.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H11 F3 N2 O3
Calculated formula	C17 H11 F3 N2 O3
SMILES	FC(F)(F)c1ccc(C2=NN3C(O2)c2ccccc2OCC3=O)cc1
Title of publication	Organocatalytic Synthesis of Fused Bicyclic 2,3-Dihydro-1,3,4-oxadiazoles through an Intramolecular Cascade Cyclization.
Authors of publication	Fugard, Alison J.; Thompson, Bethany K.; Slawin, Alexandra M. Z.; Taylor, James E.; Smith, Andrew D.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5824 - 5827
a	13.835 ± 0.003 Å
b	14.066 ± 0.002 Å
c	7.7299 ± 0.0013 Å
α	90°
β	97.446 ± 0.008°
γ	90°
Cell volume	1491.6 ± 0.5 Å³
Cell temperature	125 K
Ambient diffraction temperature	125 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 significantly intense reflections	0.0359
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170833 (current)	2015-12-06	cif/ Updating files of 1540569 Original log message: Adding full bibliography for 1540569.cif.	1540569.cif
170524	2015-11-25	cif/ Adding structures of 1540569 via cif-deposit CGI script.	1540569.cif