Crystallography Open Database

Information card for entry 1553567

Preview

Coordinates	1553567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cl N O2
Calculated formula	C22 H16 Cl N O2
SMILES	Clc1ccc2c(ncc(c3c(cccc3)O)c2c2ccc(cc2)OC)c1
Title of publication	Synthesis of 4-substituted 3-(2-hydroxyphenyl)-quinolines through an unexpected iron(iii) chloride promoted reaction of cyclic imine dibenzo[b,f][1,4]oxazepines with alkynes
Authors of publication	Zhu, Chao-Qun; Deng, Zhuo-Fei; Zhang, Yahong; Wang, You-Qing
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	2
Pages of publication	196
a	11.366 ± 0.004 Å
b	11.305 ± 0.004 Å
c	14.788 ± 0.006 Å
α	90°
β	110.536 ± 0.006°
γ	90°
Cell volume	1779.4 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235146 (current)	2019-11-23	cif/ Adding structures of 1553567 via cif-deposit CGI script.	1553567.cif