Crystallography Open Database

Information card for entry 4023449

Preview

Coordinates	4023449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 F3 N O5 S
Calculated formula	C12 H10 F3 N O5 S
Title of publication	Stereoselective Synthesis of 3,3-Diarylacrylonitriles as Tubulin Polymerization Inhibitors
Authors of publication	Zhenglai Fang; Yunlong Song; Taradas Sarkar; Ernest Hamel; William E. Fogler; Gregory E. Agoston; Phillip E. Fanwick; Mark Cushman
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	4241 - 4244
a	31.351 ± 0.004 Å
b	31.351 ± 0.004 Å
c	7.6711 ± 0.0013 Å
α	90°
β	90°
γ	120°
Cell volume	6529.8 ± 1.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.164
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MO-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4023449.html