Crystallography Open Database

Information card for entry 4514614

Preview

Coordinates	4514614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Br F2 N O
Calculated formula	C14 H14 Br F2 N O
SMILES	BrC(F)(F)c1noc(c2ccc(C(C)(C)C)cc2)c1
Title of publication	Four-Component Reactions for the Synthesis of Perfluoroalkyl Isoxazoles
Authors of publication	Chen, Yuanjin; Li, Liangkui; He, Xiao; Li, Zhiping
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	10
Pages of publication	9098
a	9.6165 ± 0.0014 Å
b	11.7307 ± 0.0019 Å
c	12.572 ± 0.0018 Å
α	93.33 ± 0.005°
β	100.541 ± 0.005°
γ	92.151 ± 0.006°
Cell volume	1390.3 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.99 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	0.1684
Residual factor for significantly intense reflections	0.0978
Weighted residual factors for significantly intense reflections	0.2424
Weighted residual factors for all reflections included in the refinement	0.2857
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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/4514614.html