Crystallography Open Database

Information card for entry 7212514

Preview

Coordinates	7212514.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-glutamyl-L-cysteinylglycine
Chemical name	L-glutamyl-L-cysteinylglycine
Formula	C10 H17 N3 O6 S
Calculated formula	C10 H17 N3 O6 S
SMILES	SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
Title of publication	Pressure induced phase transitions in the tripeptide glutathione to 5.24 GPa: the crystal structure of glutathione-II at 2.94 GPa and glutathione-III at 3.70 GPa
Authors of publication	Moggach, Stephen A.; Lennie, Alistair R.; Morrison, Carole A.; Richardson, Patricia; Stefanowicz, Fiona A.; Warren, John E.
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	9
Pages of publication	2587
a	5.3892 ± 0.0003 Å
b	8.4564 ± 0.0004 Å
c	27.564 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1256.2 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0983
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for all reflections	0.1102
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	0.9901
Diffraction radiation wavelength	0.4767 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7212514.cif
93076	2014-01-12	cif/ Adding structures of 7212513, 7212514, 7212515, 7212516 via cif-deposit CGI script.	7212514.cif