Crystallography Open Database

Information card for entry 4028597

Preview

Coordinates	4028597.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H12 F N O3
Calculated formula	C17 H12 F N O3
SMILES	Fc1ccc(c2nc3ccccc3c(OC(=O)OC)c2)cc1
Title of publication	Gold-Catalyzed Cyclization of 3-(2'-Azidoaryl)-1-arylpropargyl Carbonates or 3-Aryl-1-(2'-azidoaryl)propargyl Carbonates to Produce Quinolines
Authors of publication	Shugao Zhu; Luling Wu; Xian Huang
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	9120 - 9126
a	3.827 ± 0.0004 Å
b	19.9545 ± 0.0012 Å
c	8.9557 ± 0.0006 Å
α	90°
β	90.672 ± 0.006°
γ	90°
Cell volume	683.86 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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