Crystallography Open Database

Information card for entry 7245735

Preview

Coordinates	7245735.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N
Calculated formula	C22 H17 N
SMILES	n1c(cc2c(c1C)cccc2)c1ccc(c2ccccc2)cc1
Title of publication	Facile synthesis of isoquinolines and isoquinoline N-oxides via a copper-catalyzed intramolecular cyclization in water
Authors of publication	Zhang, Lujun; Xiong, Wenfang; Yao, Biao; Liu, Haitao; Li, Meng; Qin, Yu; Yu, Yujian; Li, Xu; Chen, Meng; Wu, Wanqing; Li, Jianxiao; Wang, Jinliang; Jiang, Huanfeng
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	47
Pages of publication	30248 - 30252
a	7.0452 ± 0.0009 Å
b	9.2637 ± 0.0012 Å
c	23.462 ± 0.004 Å
α	90°
β	90.102 ± 0.002°
γ	90°
Cell volume	1531.2 ± 0.4 Å³
Cell temperature	140 K
Ambient diffraction temperature	140 K
Number of distinct elements	3
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	0.0822
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1114
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
278850 (current)	2022-10-28	cif/ Adding structures of 7245735 via cif-deposit CGI script.	7245735.cif