Crystallography Open Database

Information card for entry 4105542

Preview

Coordinates	4105542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H39 F N2 O9
Calculated formula	C24 H39 F N2 O9
SMILES	c1(c(cc(cc1OC)OC)OC)CNC(=O)[C@@H](C[C@@H](C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)F.O
Title of publication	Synthesis of Optically Pure 4-Fluoro-Glutamines as Potential Metabolic Imaging Agents for Tumors
Authors of publication	Wenchao Qu; Zhihao Zha; Karl Ploessl; Brian P. Lieberman; Lin Zhu; David R. Wise; Craig B. Thompson; Hank F. Kung
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	1122 - 1133
a	5.8761 ± 0.0005 Å
b	12.7456 ± 0.0012 Å
c	19.2364 ± 0.0018 Å
α	105.615 ± 0.006°
β	90.264 ± 0.006°
γ	93.624 ± 0.006°
Cell volume	1384.4 ± 0.2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178801 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/55.	4105542.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105542.cif
52301	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105542 via cif-deposit CGI script.	4105542.cif