Crystallography Open Database

Information card for entry 1553587

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Coordinates	1553587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 I N2 O2
Calculated formula	C12 H11 I N2 O2
Title of publication	Copper(i) and N-fluorobenzenesulfonimide-mediated direct regioselective halogenation of 8-amidoquinolines on the C5 position
Authors of publication	He, Xin; Xu, Yi-zhu; Kong, Ling-xuan; Wu, Huan-huan; Ji, De-zhong; Wang, Zhi-bin; Xu, Yun-gen; Zhu, Qi-hua
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	6
Pages of publication	1046
a	6.9379 ± 0.0019 Å
b	19.798 ± 0.006 Å
c	17.773 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2441.2 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	64
Hermann-Mauguin space group symbol	C m c e
Hall space group symbol	-C 2ac 2
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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