Crystallography Open Database

Information card for entry 7224960

Preview

Coordinates	7224960.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Cl N3 O2
Calculated formula	C21 H16 Cl N3 O2
SMILES	Clc1c(C2C(=C(OC3=C2CN(C3=O)Cc2ccccc2)N)C#N)cccc1
Title of publication	A practical green chemistry approach to synthesize fused bicyclic 4H-pyranes via an amine catalysed 1,4-addition and cyclization cascade
Authors of publication	Li, Jun-Long; Li, Qiang; Yang, Kai-Chuan; Li, Yi; Zhou, Liang; Han, Bo; Peng, Cheng; Gou, Xiao-Jun
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	45
Pages of publication	38875
a	19.0108 ± 0.0008 Å
b	10.0865 ± 0.0003 Å
c	20.7318 ± 0.0009 Å
α	90°
β	116.291 ± 0.005°
γ	90°
Cell volume	3564.1 ± 0.3 Å³
Cell temperature	294.39 ± 0.1 K
Ambient diffraction temperature	294.39 ± 0.1 K
Number of distinct elements	5
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	0.0647
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1556
Weighted residual factors for all reflections included in the refinement	0.1655
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182220 (current)	2016-04-20	cif/ Adding structures of 7224960 via cif-deposit CGI script.	7224960.cif