Crystallography Open Database

Information card for entry 7112827

Preview

Coordinates	7112827.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	5.507 ± 0.003 Å
b	7.525 ± 0.004 Å
c	18.773 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	778 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1892
Residual factor for significantly intense reflections	0.1567
Weighted residual factors for significantly intense reflections	0.35
Weighted residual factors for all reflections included in the refinement	0.3752
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7112827.cif
112111	2014-04-29	cif/ Adding structures of 7112827, 7112828 via cif-deposit CGI script.	7112827.cif