Crystallography Open Database

Information card for entry 7245736

Preview

Coordinates	7245736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N O
Calculated formula	C15 H11 N O
SMILES	O=n1c(c2ccccc2)cc2c(c1)cccc2
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	18.473 ± 0.002 Å
b	6.0831 ± 0.0006 Å
c	19.451 ± 0.002 Å
α	90°
β	100.583 ± 0.006°
γ	90°
Cell volume	2148.6 ± 0.4 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1303
Residual factor for significantly intense reflections	0.0617
Weighted residual factors for significantly intense reflections	0.1386
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
278851 (current)	2022-10-28	cif/ Adding structures of 7245736, 7245737 via cif-deposit CGI script.	7245736.cif