Information card for entry 2022071

Structure parameters

• Formula: C8 H17 N3 O5
• Calculated formula: C8 H17 N3 O5
• SMILES: O=C(NCC(=O)N[C@H](C(=O)[O-])C)[C@@H]([NH3+])C.O
• 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: 10.207 ± 0.006 Å
• b: 4.78 ± 0.003 Å
• c: 11.955 ± 0.007 Å
• α: 90°
• β: 101.39 ± 0.01°
• γ: 90°
• Cell volume: 571.8 ± 0.6 ų
• Cell temperature: 20 ± 1 K
• Ambient diffraction temperature: 20 ± 1 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: 0.0136
• Residual factor for significantly intense reflections: 0.0131
• Weighted residual factors for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.0322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No