Crystallography Open Database

Information card for entry 4518497

Preview

Coordinates	4518497.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H100 N12 O20
Calculated formula	C88 H100 N12 O20
Title of publication	Novel Chiral Thiourea Derived from Hydroquinine and l-Phenylglycinol: An Effective Catalyst for Enantio- and Diastereoselective Aza-Henry Reaction
Authors of publication	Wang, Jingdong; Liu, Yuxin; Wei, Zhonglin; Cao, Jungang; Liang, Dapeng; Lin, Yingjie; Duan, Hai-feng
Journal of publication	ACS Omega
Year of publication	2021
Journal volume	6
Journal issue	8
Pages of publication	5812 - 5824
a	19.1751 ± 0.0019 Å
b	9.6598 ± 0.001 Å
c	13.3995 ± 0.0013 Å
α	90°
β	120.229 ± 0.0014°
γ	90°
Cell volume	2144.5 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
262440 (current)	2021-03-04	cif/ Updating files of 4518497 Original log message: Adding full bibliography for 4518497.cif.	4518497.cif
262074	2021-02-19	cif/ Adding structures of 4518497 via cif-deposit CGI script.	4518497.cif