Crystallography Open Database

Information card for entry 7155102

Preview

Coordinates	7155102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl2 N O4
Calculated formula	C16 H13 Cl2 N O4
SMILES	Cc1ccc(cc1)NC1=C(Cl)C(=O)O[C@@H]1[C@H](O)c1ccc(Cl)o1.Cc1ccc(cc1)NC1=C(Cl)C(=O)O[C@H]1[C@@H](O)c1ccc(Cl)o1
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	14.7051 ± 0.0013 Å
b	7.9191 ± 0.0007 Å
c	26.746 ± 0.002 Å
α	90°
β	93.6625 ± 0.0013°
γ	90°
Cell volume	3108.2 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0441
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0816
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
183776 (current)	2016-06-18	cif/ Updating files of 7155102, 7155103 Original log message: Adding full bibliography for 7155102--7155103.cif.	7155102.cif
182585	2016-05-05	cif/ Adding structures of 7155102, 7155103 via cif-deposit CGI script.	7155102.cif