Crystallography Open Database

Information card for entry 7117992

Preview

Coordinates	7117992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 N O3 S
Calculated formula	C22 H17 N O3 S
SMILES	s1c(ccc1)[C@H]([C@]1(OC(=O)C=C1)c1ccccc1)CC(=O)c1ncccc1
Title of publication	Diastereo- and enantioselective direct vinylogous Michael addition of gamma-substituted butenolides to 2-enoylpyridines catalyzed by chiral bifunctional amine-squaramides
Authors of publication	Zhen-Hua Wang; Zhi-Jun Wu; Xue-Qun Huang; Deng-Feng Yue; Yong You; Xiao-Ying Xu; Xiao-Mei Zhang; Wei-Cheng Yuan
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15835
a	20.9821 ± 0.0009 Å
b	6.438 ± 0.0003 Å
c	15.242 ± 0.0005 Å
α	90°
β	111.466 ± 0.003°
γ	90°
Cell volume	1916.11 ± 0.14 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 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	0.0802
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2317
Weighted residual factors for all reflections included in the refinement	0.2342
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
169748 (current)	2015-10-26	cif/ Adding structures of 7117992 via cif-deposit CGI script.	7117992.cif