Crystallography Open Database

Information card for entry 7112617

Preview

Coordinates	7112617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 O5 S
Calculated formula	C25 H22 O5 S
SMILES	s1cccc1C(=O)C[C@H]([C@@]1(C(=O)Oc2c1cccc2)c1ccccc1)C(=O)OC(C)C
Title of publication	Highly diastereo- and enantioselective Michael addition of 3-substituted benzofuran-2(3H)-ones to 4-oxo-enoates catalyzed by lanthanide(III) complexes
Authors of publication	Zhen Wang; Qian Yao; Tengfei Kang; Juhua Feng; Xiaohua Liu; Lili Lin; Xiaoming Feng
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4918
a	7.7042 ± 0.0004 Å
b	15.7653 ± 0.0007 Å
c	9.1879 ± 0.0004 Å
α	90°
β	104.37 ± 0.005°
γ	90°
Cell volume	1081.04 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0726
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1396
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112617.cif
180240	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/26.	7112617.cif
111485	2014-04-23	cif/ Adding structures of 7112617 via cif-deposit CGI script.	7112617.cif