Crystallography Open Database

Information card for entry 4105250

Preview

Structure parameters

Chemical name	(2R,3S,4R,5R)-2,4,5-trichlorohexane-1,3-diol
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
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	5.9791 ± 0.0002 Å
b	9.9546 ± 0.0004 Å
c	15.7432 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	937.03 ± 0.06 Å³
Cell temperature	173 K
Number of distinct elements	4
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	0.0434
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	0.812
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.	4105250.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.	4105250.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105250.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105250.cif
30444	2011-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4105250 via cif-deposit CGI script.	4105250.cif