Crystallography Open Database

Information card for entry 7157700

Preview

Coordinates	7157700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Cl F3 N O2 S
Calculated formula	C19 H19 Cl F3 N O2 S
SMILES	S(C(NC(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F)c1ccc(Cl)cc1
Title of publication	Enantioselective addition of thiols to trifluoromethyl ketimines: synthesis of <i>N</i>,<i>S</i>-ketals.
Authors of publication	Wang, Xiaonan; Gao, Yuan; Wei, Zhonglin; Cao, Jungang; Liang, Dapeng; Lin, Yingjie; Duan, Haifeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	37
Pages of publication	7431 - 7436
a	8.692 ± 0.001 Å
b	10.4626 ± 0.0012 Å
c	12.9164 ± 0.0015 Å
α	106.067 ± 0.002°
β	98.907 ± 0.002°
γ	110.261 ± 0.002°
Cell volume	1017.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0744
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1462
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7157700.cif
258945	2020-11-06	cif/ Updating files of 7157700 Original log message: Adding full bibliography for 7157700.cif.	7157700.cif
256217	2020-09-08	cif/ Adding structures of 7157700 via cif-deposit CGI script.	7157700.cif