Crystallography Open Database

Information card for entry 7217638

Preview

Coordinates	7217638.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	8-(2-Chlorophenyl)-2,2-difluoro-7-(4-methoxyphenyl)-4-methyl-7,8-dihydro-2H-[1,3,2]dioxaborinino[4,5-b]pyridin-1-ium-2-uide
Formula	C45 H38 B2 Cl2 F4 N2 O6
Calculated formula	C45 H32 B2 Cl2 F4 N2 O6
Title of publication	BF3•Et2O-Mediated Intramolecular Cyclization of Unsaturated Amides: Convenient Synthesis of Dihydroquinolin-2-one-BF2 Complexes
Authors of publication	Liu, Xu; Zhang, Qian; Xin, Xiaoqing; Zhang, Rui; Zhang, Ning; Liang, Yongjiu; Dong, Dewen
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	68
Pages of publication	36234 - 36240
a	7.643 ± 0.005 Å
b	12.269 ± 0.005 Å
c	12.84 ± 0.005 Å
α	101.954 ± 0.005°
β	104.028 ± 0.005°
γ	98.284 ± 0.005°
Cell volume	1118.6 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1055
Residual factor for significantly intense reflections	0.0884
Weighted residual factors for significantly intense reflections	0.2757
Weighted residual factors for all reflections included in the refinement	0.2992
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
180507 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/76.	7217638.cif
132317	2015-02-23	cif/7/21/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7217637, 7217638.	7217638.cif
121782	2014-08-08	cif/ Adding structures of 7217637, 7217638 via cif-deposit CGI script.	7217638.cif