Crystallography Open Database

Information card for entry 1506327

Preview

Coordinates	1506327.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[2(picolylamine-N-acetate)ethyl]-alpha-D-glucofuranosyl rhenium-tricarbonyl
Formula	C22 H27 N2 O11 Re
Calculated formula	C22 H27 N2 O11 Re
SMILES	[Re]12([n]3ccccc3C[N]1(CC(=O)O2)CCO[C@H]1[C@H](O[C@@H]2OC(O[C@H]12)(C)C)[C@H](O)CO)(C#[O])(C#[O])C#[O]
Title of publication	Functionalization of Glucose at Position C-3 for Transition Metal Coordination: Organo-Rhenium Complexes with Carbohydrate Skeletons
Authors of publication	Dumas, Cécile; Petrig, Jeannine; Frei, Luzia; Spingler, Bernhard; Schibli, Roger
Journal of publication	Bioconjugate Chemistry
Year of publication	2005
Journal volume	16
Journal issue	2
Pages of publication	421
a	7.2693 ± 0.0003 Å
b	9.9472 ± 0.0004 Å
c	34.2689 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2477.96 ± 0.18 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
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	0.0344
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0721
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506327.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506327.cif
49996	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506327 via cif-deposit CGI script.	1506327.cif