Crystallography Open Database

Information card for entry 7240283

Preview

Coordinates	7240283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 I N6 O2
Calculated formula	C20 H18 I N6 O2
SMILES	c1(c2ccccn2)nnc2c3cccc[n+]3CC(=Nn12)c1ccccc1.[I-].[OH].O
Title of publication	A practical strategy for construction and regulation of multi-functional triazepinium salts via highly efficient I2-catalyzed cyclization
Authors of publication	Liu, Lang; She, Mengyao; Zhang, Jun; Wang, Zhaohui; Liu, Hua; Tang, Mi; Liu, Ping; Zhang, Shengyong; Li, Jianli
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	10
Pages of publication	3111 - 3116
a	9.7382 ± 0.0014 Å
b	10.0324 ± 0.0013 Å
c	11.2964 ± 0.0015 Å
α	73.551 ± 0.007°
β	87.711 ± 0.007°
γ	74.719 ± 0.007°
Cell volume	1020.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0532
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
257571 (current)	2020-10-06	cif/ Updating files of 7240283, 7240284, 7240285, 7240286 Original log message: Adding full bibliography for 7240283--7240286.cif.	7240283.cif
252843	2020-06-05	cif/ Updating files of 7240283, 7240284, 7240285, 7240286 Original log message: Adding full bibliography for 7240283--7240286.cif.	7240283.cif
250484	2020-04-08	cif/ Adding structures of 7240283, 7240284, 7240285, 7240286 via cif-deposit CGI script.	7240283.cif