Crystallography Open Database

Information card for entry 4105540

Preview

Coordinates	4105540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H9 F N2 O3
Calculated formula	C5 H9 F N2 O3
SMILES	F[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)N
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	4.999 ± 0.0012 Å
b	9.208 ± 0.003 Å
c	16.145 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	743.2 ± 0.4 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 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	0.0297
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	4105540.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105540.cif
52299	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105540 via cif-deposit CGI script.	4105540.cif