Crystallography Open Database

Information card for entry 7155103

Preview

Coordinates	7155103.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl2 N O4
Calculated formula	C16 H13 Cl2 N O4
SMILES	ClC1=C(Nc2ccc(C)cc2)[C@@H](OC1=O)[C@H](O)c1oc(Cl)cc1.ClC1=C(Nc2ccc(C)cc2)[C@H](OC1=O)[C@@H](O)c1oc(Cl)cc1
Title of publication	Thermodynamically driven, syn-selective vinylogous aldol reaction of tetronamides.
Authors of publication	Karak, Milandip; Barbosa, Luiz C. A.; Acosta, Jaime A. M.; Sarotti, Ariel M.; Boukouvalas, John
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	21
Pages of publication	4897 - 4907
a	12.8328 ± 0.0002 Å
b	26.5383 ± 0.0004 Å
c	9.2577 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	3152.81 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0307
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0806
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
183776 (current)	2016-06-18	cif/ Updating files of 7155102, 7155103 Original log message: Adding full bibliography for 7155102--7155103.cif.	7155103.cif
182585	2016-05-05	cif/ Adding structures of 7155102, 7155103 via cif-deposit CGI script.	7155103.cif