Crystallography Open Database

Information card for entry 4033207

Preview

Coordinates	4033207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Cl N O5
Calculated formula	C18 H12 Cl N O5
SMILES	Clc1c([C@H]2c3c(OC[C@@H]2N(=O)=O)c2c(oc3=O)cccc2)cccc1
Title of publication	Michael-Michael Addition Reactions Promoted by Secondary Amine-Thiourea: Stereocontrolled Construction of Barbiturate-Fused Tetrahydropyrano Scaffolds and Pyranocoumarins.
Authors of publication	Zhang, Jing; Yin, Guohui; Du, Yuchao; Yang, Ziqi; Li, Yang; Chen, Ligong
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13594 - 13601
a	6.9803 ± 0.0008 Å
b	14.8048 ± 0.0016 Å
c	14.8173 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1531.2 ± 0.3 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0232
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
204803 (current)	2018-01-06	cif/ Updating files of 4033207, 4033208 Original log message: Adding full bibliography for 4033207--4033208.cif.	4033207.cif
203647	2017-11-28	cif/ Adding structures of 4033207 via cif-deposit CGI script.	4033207.cif