Information card for entry 2208451

Structure parameters

• Chemical name: Glycyl-proline hemihydrate
• Formula: C7 H13 N2 O3.5
• Calculated formula: C7 H13 N2 O3.5
• SMILES: [NH3+]CC(=O)N1CCC[C@H]1C(=O)[O-].O
• Title of publication: Glycyl-<small>L</small>-proline hemihydrate at 298K
• Authors of publication: Stephen A. Moggach; Simon Parsons; Lindsay Sawyer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1046 - o1048
• a: 11.171 ± 0.004 Å
• b: 6.619 ± 0.003 Å
• c: 12.371 ± 0.005 Å
• α: 90°
• β: 110.818 ± 0.007°
• γ: 90°
• Cell volume: 855 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0763
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections: 0.1434
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9753
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No