Crystallography Open Database

Information card for entry 4033208

Preview

Coordinates	4033208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Cl2 N3 O5
Calculated formula	C15 H13 Cl2 N3 O5
SMILES	Clc1cc(Cl)ccc1[C@H]1C2C(=O)N(C(=O)N(C=2OC[C@@H]1N(=O)=O)C)C.Clc1cc(Cl)ccc1[C@@H]1C2C(=O)N(C(=O)N(C=2OC[C@H]1N(=O)=O)C)C
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	10.132 ± 0.002 Å
b	20.982 ± 0.005 Å
c	7.485 ± 0.002 Å
α	90°
β	91.647 ± 0.007°
γ	90°
Cell volume	1590.6 ± 0.7 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0254
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4033208.cif
203648	2017-11-28	cif/ Adding structures of 4033208 via cif-deposit CGI script.	4033208.cif