Crystallography Open Database

Information card for entry 7112828

Preview

Coordinates	7112828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 F3 O3
Calculated formula	C6 H9 F3 O3
SMILES	O1[C@@H](O)[C@@H](F)[C@H](F)[C@H](F)[C@H]1CO
Title of publication	Fluorosugars: synthesis of the 2,3,4-trideoxy-2,3,4-trifluoro hexose analogues of D-glucose and D-altrose and assessment of their erythrocyte transmembrane transport.
Authors of publication	Bresciani, Stefano; Lebl, Tomas; Slawin, Alexandra M. Z.; O'Hagan, David
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	30
Pages of publication	5434 - 5436
a	6.373 ± 0.005 Å
b	6.623 ± 0.009 Å
c	10.22 ± 0.008 Å
α	88.89 ± 0.07°
β	72.96 ± 0.06°
γ	75.9 ± 0.05°
Cell volume	399.4 ± 0.7 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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
180242 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112828.cif
112111	2014-04-29	cif/ Adding structures of 7112827, 7112828 via cif-deposit CGI script.	7112828.cif