Crystallography Open Database

Information card for entry 1516704

Preview

Coordinates	1516704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H22 Cl3 N O3
Calculated formula	C17 H22 Cl3 N O3
SMILES	ClC(Cl)Cl.O=c1[nH]c2c(cc(OC)c(OC)c2)c(CCCCC)c1
Title of publication	Ruthenium-catalyzed cyclization of anilides with substituted propiolates or acrylates: an efficient route to 2-quinolinones.
Authors of publication	Manikandan, Rajendran; Jeganmohan, Masilamani
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	13
Pages of publication	3568 - 3571
a	7.1463 ± 0.0003 Å
b	10.177 ± 0.0004 Å
c	13.3296 ± 0.0005 Å
α	99.67 ± 0.0015°
β	92.942 ± 0.0016°
γ	99.295 ± 0.0015°
Cell volume	940.04 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0479
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.156
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	1.346
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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