Crystallography Open Database

Information card for entry 7246852

Preview

Coordinates	7246852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 F3 N O2 S
Calculated formula	C18 H16 F3 N O2 S
SMILES	S(=O)(C1=C(ON(C1c1ccccc1)C)c1cccc(c1)C)C(F)(F)F
Title of publication	Facile synthesis of (polyfluoro)alkanesulfinyl 4-isoxazolines: a stepwise solvent- and catalyst-free approach or a one-pot process in water
Authors of publication	Liao, Tian-Ming; Ma, Wen-Jiang; Gao, Yu-Ning; Bian, Ming; Jiang, Min; Liu, Jin-Tao; Chen, Hui-Yu; Liu, Zhen-Jiang
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	13
Pages of publication	5233 - 5239
a	9.8704 ± 0.0003 Å
b	16.865 ± 0.0005 Å
c	11.3723 ± 0.0004 Å
α	90°
β	115.314 ± 0.001°
γ	90°
Cell volume	1711.3 ± 0.1 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
286145 (current)	2023-09-05	cif/ Updating files of 7246851, 7246852, 7246853, 7246854 Original log message: Adding full bibliography for 7246851--7246854.cif.	7246852.cif
284107	2023-06-01	cif/ Adding structures of 7246851, 7246852, 7246853, 7246854 via cif-deposit CGI script.	7246852.cif