Crystallography Open Database

Information card for entry 8107473

Preview

Coordinates	8107473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 F4 N O S
Calculated formula	C17 H13 F4 N O S
Title of publication	The crystal structure of 2-(2-fluoro-4-methyl-5-((2,2,2-trifluoroethyl)thio)phenyl)isoindolin-1-one, C17H13F4NOS
Authors of publication	Zhang, Jing; Zhang, Lixin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	479 - 481
a	6.1249 ± 0.0007 Å
b	9.9306 ± 0.001 Å
c	13.1754 ± 0.0013 Å
α	83.116 ± 0.008°
β	80.305 ± 0.009°
γ	73.204 ± 0.009°
Cell volume	754.08 ± 0.14 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0666
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1078
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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