Crystallography Open Database

Information card for entry 4106124

Preview

Coordinates	4106124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19.5 Cl2 N O1.25
Calculated formula	C20 H19.5 Cl2 N O1.25
Title of publication	Enantioselective Synthesis of β-Substituted Cyclic Ketones via Cobalt-Catalyzed Asymmetric Reductive Coupling of Alkynes with Alkenes
Authors of publication	Chu-Hung Wei; Subramaniyan Mannathan; Chien-Hong Cheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	6942 - 6944
a	38.458 ± 0.002 Å
b	5.8962 ± 0.0002 Å
c	18.4814 ± 0.0014 Å
α	90°
β	114.828 ± 0.009°
γ	90°
Cell volume	3803.4 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106124.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106124.cif
52914	2012-04-16	../uploads/cif-deposit/cod/cif Adding structures of 4106124 via cif-deposit CGI script.	4106124.cif