Crystallography Open Database

Information card for entry 4118019

Preview

Coordinates	4118019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Cl2 O3 S
Calculated formula	C22 H20 Cl2 O3 S
SMILES	S(=O)(=O)(Oc1c(cccc1C)C)C[C@@H](c1ccc(c(c1)Cl)Cl)c1ccccc1
Title of publication	Effect of Chiral Diene Ligands in Rhodium-Catalyzed Asymmetric Addition of Arylboronic Acids to α,β-Unsaturated Sulfonyl Compounds
Authors of publication	Takahiro Nishimura; Yuka Takiguchi; Tamio Hayashi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	9086 - 9089
a	9.8331 ± 0.0003 Å
b	12.3566 ± 0.0004 Å
c	16.8282 ± 0.0006 Å
α	90°
β	93.653 ± 0.002°
γ	90°
Cell volume	2040.53 ± 0.12 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1778
Residual factor for significantly intense reflections	0.099
Weighted residual factors for significantly intense reflections	0.2081
Weighted residual factors for all reflections included in the refinement	0.2776
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4118019.cif
75164	2013-03-08	cif/ Adding structures of 4118019 via cif-deposit CGI script.	4118019.cif