Crystallography Open Database

Information card for entry 4060204

Preview

Coordinates	4060204.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ala-gly-gly HCl
Chemical name	alanyl-glycyl-glycine hydrochloride
Formula	C7 H14 Cl N3 O4
Calculated formula	C7 H14 Cl N3 O4
Title of publication	15N Chemical Shielding in Glycyl Tripeptides: Measurement by Solid-State NMR and Correlation with X-ray Structure
Authors of publication	Chekmenev, Eduard Y.; Zhang, Qianwen; Waddell, Kevin W.; Mashuta, Mark S.; Wittebort, Richard J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Journal issue	1
Pages of publication	379 - 384
a	5.2258 ± 0.0005 Å
b	8.7007 ± 0.0009 Å
c	22.97 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1044.42 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.053
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
277847 (current)	2022-09-15	cif/ Added space group information derived from the space group operation list using the 'cif_filter' program.	4060204.cif
256920	2020-10-02	cif/4/06/02/ Updated bibliographic information in entries 4060204, 4060205.	4060204.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	4060204.cif
120119	2014-07-12	Adding DOIs for range 4/06 structures	4060204.cif
64510	2012-08-17	cif/4 Completing/fixing bibliographic data for some JACS-2004 files that appeared wrongly as published in Organometallics	4060204.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060204.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4060204.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4060204.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4060204.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060204.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4060204.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4060204.cif