Crystallography Open Database

Information card for entry 7217637

Preview

Coordinates	7217637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 B F2 N O3
Calculated formula	C18 H16 B F2 N O3
SMILES	O1C2=C(C(c3cc(OC)ccc3N2)c2ccccc2)C(=[O][B]1(F)F)C
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	26.916 ± 0.003 Å
b	8.0515 ± 0.0009 Å
c	17.954 ± 0.002 Å
α	90°
β	123.571 ± 0.002°
γ	90°
Cell volume	3241.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1149
Residual factor for significantly intense reflections	0.0633
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7217637.cif
132317	2015-02-23	cif/7/21/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 7217637, 7217638.	7217637.cif
121782	2014-08-08	cif/ Adding structures of 7217637, 7217638 via cif-deposit CGI script.	7217637.cif