Crystallography Open Database

Information card for entry 4106189

Preview

Coordinates	4106189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Cl3 N O4
Calculated formula	C16 H12 Cl3 N O4
SMILES	Clc1ccc(cc1)[C@@H](Cl)[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	7.293 ± 0.0015 Å
b	10.03 ± 0.002 Å
c	12.207 ± 0.002 Å
α	85.06 ± 0.03°
β	77.13 ± 0.03°
γ	87.58 ± 0.03°
Cell volume	867 ± 0.3 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	0.0699
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1752
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	4106189.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106189.cif
52980	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106189 via cif-deposit CGI script.	4106189.cif