Information card for entry 2022042

Structure parameters

• Formula: C4 H9 N O3
• Calculated formula: C4 H9 N O3
• SMILES: O=C([O-])[C@@H]([NH3+])CCO
• 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: 9.1735 ± 0.0001 Å
• b: 11.4736 ± 0.0002 Å
• c: 5.4171 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 570.166 ± 0.016 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0156
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.0356
• Weighted residual factors for all reflections included in the refinement: 0.0359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1821
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No