Information card for entry 2104159

Structure parameters

• Formula: C5 H10 N2 O3
• Calculated formula: C5 H10 N2 O3
• SMILES: C(=O)([C@H](CCC(=O)N)[NH3+])[O-]
• Title of publication: High-pressure structural study of <small>L</small>-α-glutamine and the use of Hirshfeld surfaces and graph-set notation to investigate the hydrogen bonding present in the structure up to 4.9GPa
• Authors of publication: Lozano-Casal, P.; Allan, D. R.; Parsons, S.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: 466 - 475
• a: 16.023 ± 0.003 Å
• b: 7.7678 ± 0.0018 Å
• c: 5.1004 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 634.8 ± 0.2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.1548
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections: 0.2631
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.2631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0463
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No