Crystallography Open Database

Information card for entry 1553959

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Structure parameters

Formula	C20 H19 N O2
Calculated formula	C20 H19 N O2
SMILES	c1c(c(c2ccccc2n1)c1ccc(cc1)OC)C1CCCO1
Title of publication	tert-Butyl peroxybenzoate mediated formation of 3-alkylated quinolines from N-propargylamines via a cascade radical addition/cyclization reaction
Authors of publication	Chen, Wei; Zhang, Yicheng; Li, Pinhua; Wang, Lei
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	5
Pages of publication	855
a	7.6879 ± 0.0003 Å
b	13.3936 ± 0.0005 Å
c	15.696 ± 0.0006 Å
α	90°
β	103.359 ± 0.001°
γ	90°
Cell volume	1572.46 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0535
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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