Crystallography Open Database

Information card for entry 4119204

4119203 << 4119204 >> 4119205

Preview

Coordinates	4119204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 Cl O4
Calculated formula	C23 H23 Cl O4
SMILES	Clc1cc2c(OC(=O)[C@]2(Cc2ccccc2)C/C=C/C(=O)OC(C)(C)C)cc1
Title of publication	Exploiting the Modularity of Ion-Paired Chiral Ligands for Palladium-Catalyzed Enantioselective Allylation of Benzofuran-2(3H)-ones
Authors of publication	Kohsuke Ohmatsu; Mitsunori Ito; Tomoatsu Kunieda; Takashi Ooi
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	590 - 593
a	6.4664 ± 0.0007 Å
b	24.377 ± 0.003 Å
c	20.197 ± 0.002 Å
α	90°
β	90.982 ± 0.002°
γ	90°
Cell volume	3183.2 ± 0.6 Å³
Cell temperature	153 K
Ambient diffraction temperature	153 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
178963 (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 4/11/92.	4119204.cif
103275	2014-02-27	cif/ Adding structures of 4119204 via cif-deposit CGI script.	4119204.cif