Information card for entry 7212513

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: 5.6163 ± 0.0005 Å
• b: 8.7795 ± 0.0008 Å
• c: 27.999 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1380.6 ± 0.2 ų
• 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: 0.0892
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections: 0.1286
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No