Crystallography Open Database

Information card for entry 4517959

Preview

Coordinates	4517959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 F3 N O4
Calculated formula	C20 H18 F3 N O4
Title of publication	Fluoral Hydrate: A Perspective Substrate for the Castagnoli-Cushman Reaction.
Authors of publication	Adamovskyi, Mykhailo I.; Avramenko, Mykola M.; Volochnyuk, Dmitriy M.; Ryabukhin, Sergey V.
Journal of publication	ACS omega
Year of publication	2020
Journal volume	5
Journal issue	33
Pages of publication	20932 - 20942
a	10.547 ± 0.003 Å
b	9.089 ± 0.002 Å
c	10.569 ± 0.003 Å
α	90°
β	117.789 ± 0.008°
γ	90°
Cell volume	896.3 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0816
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
255861 (current)	2020-09-04	cif/ Updating files of 4517958, 4517959 Original log message: Adding full bibliography for 4517958--4517959.cif.	4517959.cif
255407	2020-08-18	cif/ Adding structures of 4517959 via cif-deposit CGI script.	4517959.cif