Information card for entry 2022018

Structure parameters

• Formula: C3 H7 N O2
• Calculated formula: C3 H7 N O2
• SMILES: O=C([O-])[C@@H]([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: 5.789 ± 0.0008 Å
• b: 5.9387 ± 0.0007 Å
• c: 12.2516 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 421.2 ± 0.09 ų
• Cell temperature: 23 ± 1 K
• Ambient diffraction temperature: 23 ± 1 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: 0.0102
• Residual factor for significantly intense reflections: 0.0101
• Weighted residual factors for significantly intense reflections: 0.0238
• Weighted residual factors for all reflections included in the refinement: 0.0239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No