Information card for entry 2022513

Structure parameters

• Common name: Glutamic acid–pyroglutamic acid–water (1/1/1)
• Chemical name: 2-Aminopentanedioic acid–5-oxopyrrolidine-2-carboxylic acid–water (1/1/1)
• Formula: C10 H18 N2 O8
• Calculated formula: C10 H18 N2 O8
• SMILES: O=C(O)[C@@H]1NC(=O)CC1.O=C([O-])[C@H]([NH3+])CCC(=O)O.O
• Title of publication: Thermal-induced transformation of glutamic acid to pyroglutamic acid and self-cocrystallization: a charge–density analysis
• Authors of publication: Akram, Sehrish; Mehmood, Arshad; Noureen, Sajida; Ahmed, Maqsood
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 5.1153 ± 0.0003 Å
• b: 7.1849 ± 0.0004 Å
• c: 18.4639 ± 0.0009 Å
• α: 90°
• β: 96.817 ± 0.002°
• γ: 90°
• Cell volume: 673.8 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes