Crystallography Open Database

Information card for entry 4106190

Preview

Coordinates	4106190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H17 Cl2 N O5
Calculated formula	C18 H17 Cl2 N O5
SMILES	Cl[C@H](COCc1ccccc1)[C@H](Cl)COC(=O)c1ccc(N(=O)=O)cc1
Title of publication	Enantioselective Dichlorination of Allylic Alcohols
Authors of publication	K. C. Nicolaou; Nicholas L. Simmons; Yongcheng Ying; Philipp M. Heretsch; Jason S. Chen
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8134 - 8137
a	4.945 ± 0.001 Å
b	6.6101 ± 0.0013 Å
c	14.853 ± 0.003 Å
α	88.98 ± 0.03°
β	81.05 ± 0.03°
γ	77.28 ± 0.03°
Cell volume	467.75 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
178807 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/61.	4106190.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106190.cif
52981	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106190 via cif-deposit CGI script.	4106190.cif