Crystallography Open Database

Information card for entry 7156552

Preview

Coordinates	7156552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H68 Cl4 F12 N4 O8 S4
Calculated formula	C68 H68 Cl4 F12 N4 O8 S4
Title of publication	Chiral selenide-catalyzed enantioselective synthesis of trifluoromethylthiolated 2,5-disubstituted oxazolines.
Authors of publication	Qin, Tian; Jiang, Quanbin; Ji, Jieying; Luo, Jie; Zhao, Xiaodan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	7
Pages of publication	1763 - 1766
a	15.1112 ± 0.0004 Å
b	15.5876 ± 0.0005 Å
c	31.4003 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	7396.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.02 ± 0.1 K
Number of distinct elements	7
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	0.0805
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1316
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
225206 (current)	2019-11-08	cif/ Updating files of 7156552 Original log message: Adding full bibliography for 7156552.cif.	7156552.cif
211805	2018-11-06	cif/ Adding structures of 7156552 via cif-deposit CGI script.	7156552.cif