Crystallography Open Database

Information card for entry 4030613

Preview

Coordinates	4030613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 Cl2 N O
Calculated formula	C21 H13 Cl2 N O
SMILES	Clc1ccc(cc1)C(=Cc1oc2c(n1)cccc2)c1ccc(Cl)cc1
Title of publication	BF3·Et2O-Promoted Cleavage of the Csp-Csp2 Bond of 2-Propynolphenols/Anilines: Route to C2-Alkenylated Benzoxazoles and Benzimidazoles.
Authors of publication	Song, Xian-Rong; Qiu, Yi-Feng; Song, Bo; Hao, Xin-Hua; Han, Ya-Ping; Gao, Pin; Liu, Xue-Yuan; Liang, Yong-Min
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	4
Pages of publication	2263 - 2271
a	15.3129 ± 0.0005 Å
b	6.1061 ± 0.0002 Å
c	18.3965 ± 0.0007 Å
α	90°
β	97.713 ± 0.004°
γ	90°
Cell volume	1704.55 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1002
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178485 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06.	4030613.cif
132920	2015-03-04	cif/ Updating files of 4030613 Original log message: Adding full bibliography for 4030613.cif.	4030613.cif
131167	2015-02-05	cif/ Adding structures of 4030613 via cif-deposit CGI script.	4030613.cif