Crystallography Open Database

Information card for entry 4105254

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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	12.7354 ± 0.0004 Å
b	8.1967 ± 0.0003 Å
c	10.1268 ± 0.0003 Å
α	90°
β	109.523 ± 0.002°
γ	90°
Cell volume	996.34 ± 0.06 Å³
Cell temperature	223 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.1466
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.253
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.	4105254.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.	4105254.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105254.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105254.cif
30448	2011-11-12	../uploads/cif-deposit/cod/cif Adding structures of 4105254 via cif-deposit CGI script.	4105254.cif