Information card for entry 2022030

Structure parameters

• Formula: C5 H10 N2 O3
• Calculated formula: C5 H10 N2 O3
• SMILES: O=C([O-])[C@@H](NC(=O)C[NH3+])C
• Title of publication: TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
• Authors of publication: Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria
• Journal of publication: Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• a: 7.4541 ± 0.0015 Å
• b: 9.4918 ± 0.0019 Å
• c: 9.7287 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 688.3 ± 0.2 ų
• Cell temperature: 50 ± 2 K
• Ambient diffraction temperature: 50 ± 2 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: 0.0137
• Residual factor for significantly intense reflections: 0.0132
• Weighted residual factors for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections included in the refinement: 0.0322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0669
• Diffraction radiation wavelength: 0.5259 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No