Crystallography Open Database

Information card for entry 1542996

Preview

Coordinates	1542996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F N2 O3
Calculated formula	C17 H13 F N2 O3
SMILES	Fc1cnc2OCCc2c1n1c2ccccc2c(c1)C(=O)OC
Title of publication	Inverse Electron-Demand [4 + 2]-Cycloadditions of Ynamides: Access to Novel Pyridine Scaffolds.
Authors of publication	Duret, Guillaume; Quinlan, Robert; Martin, Rainer E.; Bisseret, Philippe; Neuburger, Markus; Gandon, Vincent; Blanchard, Nicolas
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1610 - 1613
a	7.3389 ± 0.0007 Å
b	15.6186 ± 0.0013 Å
c	23.534 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2697.5 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0353
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for all reflections	0.0418
Weighted residual factors for significantly intense reflections	0.035
Weighted residual factors for all reflections included in the refinement	0.0346
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181386 (current)	2016-04-04	cif/ Adding structures of 1542996 via cif-deposit CGI script.	1542996.cif