Crystallography Open Database

Information card for entry 7155050

Preview

Coordinates	7155050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 N O2 S2
Calculated formula	C19 H19 N O2 S2
SMILES	S1C(=O)NC(SCc2ccccc2)=C1[C@@H](CCO)c1ccccc1
Title of publication	Enantioselective organocatalytic Michael addition of isorhodanines to α,β-unsaturated aldehydes.
Authors of publication	Wu, Shanchao; Li, Yu; Zhang, Yongqiang; Fang, Kun; Dong, Guoqiang; Liu, Na; Miao, Zhenyuan; Yao, Jianzhong; Wang, Wei; Zhang, Wannian; Sheng, Chunquan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	16
Pages of publication	3926 - 3933
a	10.846 ± 0.0013 Å
b	11.5153 ± 0.0015 Å
c	14.8533 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1855.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0775
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	0.75
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
182786 (current)	2016-05-06	cif/ Updating files of 7155050 Original log message: Adding full bibliography for 7155050.cif.	7155050.cif
179707	2016-03-25	cif/ Adding structures of 7155050 via cif-deposit CGI script.	7155050.cif