Crystallography Open Database

Information card for entry 4118020

Preview

Coordinates	4118020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 O3 S
Calculated formula	C14 H12 O3 S
SMILES	O1c2c([C@H](CS1(=O)=O)c1ccccc1)cccc2
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	9.1879 ± 0.0002 Å
b	9.3561 ± 0.0002 Å
c	28.4317 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2444.07 ± 0.1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178951 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/80.	4118020.cif
75165	2013-03-08	cif/ Adding structures of 4118020 via cif-deposit CGI script.	4118020.cif