Crystallography Open Database

Information card for entry 8107379

Preview

Coordinates	8107379.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 2-((4-chloro-2-fluoro-6-((2,2,2-trifluoroethyl)thio)phe-noxy)methyl) benzoate
Formula	C17 H13 Cl F4 O3 S
Calculated formula	C17 H13 Cl F4 O3 S
Title of publication	The crystal structure of methyl 2-((4-chloro-2-fluoro-6-((2,2,2-trifluoroethyl) thio)phenoxy)methyl)benzoate, C17H13ClF4O3S
Authors of publication	Liu, Dongdong; Zhang, Lixin; Zhang, Jing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	153 - 155
a	17.0097 ± 0.001 Å
b	4.4625 ± 0.0003 Å
c	22.952 ± 0.0019 Å
α	90°
β	102.933 ± 0.007°
γ	90°
Cell volume	1698 ± 0.2 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 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	0.0932
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1605
Goodness-of-fit parameter for all reflections included in the refinement	1.0495
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284484 (current)	2023-06-15	cif/ Adding structures of 8107379 via cif-deposit CGI script.	8107379.cif