Crystallography Open Database

Information card for entry 4105252

Preview

Structure parameters

Formula	C6 H11 Cl3 O2
Calculated formula	C6 H11 Cl3 O2
SMILES	Cl[C@H](CO)[C@@H](O)[C@H](Cl)[C@H](Cl)C.Cl[C@@H](CO)[C@H](O)[C@@H](Cl)[C@@H](Cl)C
Title of publication	Conformational and Configurational Analysis in the Study and Synthesis of Chlorinated Natural Products
Authors of publication	Christian Nilewski; Roger W. Geisser; Marc-Olivier Ebert; Erick M. Carreira
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	15866 - 15876
a	10.0179 ± 0.0003 Å
b	10.8181 ± 0.0003 Å
c	17.9104 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1941.03 ± 0.1 Å³
Cell temperature	203 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b n a
Hall space group symbol	-P 2ac 2b
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.1174
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105252.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4105252.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105252.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105252.cif
30446	2011-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4105252 via cif-deposit CGI script.	4105252.cif