Crystallography Open Database

Information card for entry 1553813

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Coordinates	1553813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Br N2 O2
Calculated formula	C21 H19.5 Br N2 O2
SMILES	c12c(cc(c(n1)c1ccc(Br)cc1)CNC(=O)OC(C)(C)C)cccc2
Title of publication	Silver-catalyzed cyclization of nitrones with 2-azetine: a radical approach to 2,3-disubstituted quinolines
Authors of publication	Yan, Hao; Li, Xincheng; Wang, Chunxiang; Wan, Boshun
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	9
Pages of publication	1833
a	5.095 ± 0.008 Å
b	12.261 ± 0.019 Å
c	17 ± 0.03 Å
α	73.395 ± 0.018°
β	81.56 ± 0.02°
γ	78.69 ± 0.02°
Cell volume	993 ± 3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.2545
Residual factor for significantly intense reflections	0.0911
Weighted residual factors for significantly intense reflections	0.2098
Weighted residual factors for all reflections included in the refinement	0.2887
Goodness-of-fit parameter for all reflections included in the refinement	0.963
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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