Crystallography Open Database

Information card for entry 1501652

Preview

Coordinates	1501652.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H27 Al F N3 O7
Calculated formula	C19 H27 Al F N3 O7
SMILES	[Al]1234(F)OC(=O)C[N]52CC[N]3(CC[N]4(CC5)Cc2ccc(cc2)CC(=O)O)CC(=O)O1.O
Title of publication	High-yielding aqueous 18F-labeling of peptides via Al18F chelation.
Authors of publication	D'Souza, Christopher A; McBride, William J.; Sharkey, Robert M.; Todaro, Louis J.; Goldenberg, David M.
Journal of publication	Bioconjugate chemistry
Year of publication	2011
Journal volume	22
Journal issue	9
Pages of publication	1793 - 1803
a	20.463 ± 0.004 Å
b	8.495 ± 0.0017 Å
c	12.692 ± 0.003 Å
α	90°
β	107.52 ± 0.03°
γ	90°
Cell volume	2103.9 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1023
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	1501652.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501652.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501652.cif
34338	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 1501652 via cif-deposit CGI script.	1501652.cif