Crystallography Open Database

Information card for entry 4035835

Preview

Coordinates	4035835.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 Cl2 N2 O
Calculated formula	C20 H14 Cl2 N2 O
SMILES	Clc1nc(Cl)nc2OC(=CC(c12)c1ccc(cc1)C)c1ccccc1
Title of publication	One-Pot Cascade Heterocyclization of γ- and β-Ketomalononitriles to 2,4-Dichloro-Substituted Pyrano[2,3- d]pyrimidines and Furo[2,3- d]pyrimidines Mediated by Triphosgene and Triphenylphosphine Oxide.
Authors of publication	Li, Zhen-Hua; Jiang, Zhi-Jiang; Shao, Qiao-Ling; Qin, Jin-Jing; Shu, Qiang-Feng; Lu, Wen-Hao; Su, Wei-Ke
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	12
Pages of publication	6423 - 6431
a	9.1373 ± 0.0005 Å
b	22.4412 ± 0.001 Å
c	17.6747 ± 0.001 Å
α	90°
β	103.855 ± 0.006°
γ	90°
Cell volume	3518.8 ± 0.3 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 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	0.0888
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
227257 (current)	2019-11-11	cif/ Adding structures of 4035835 via cif-deposit CGI script.	4035835.cif