Information card for entry 2022040

Structure parameters

• Formula: C11 H21 N3 O5
• Calculated formula: C11 H21 N3 O5
• SMILES: O=C([O-])[C@@H](NC(=O)[C@H]1N(CCC1)C(=O)[C@@H]([NH3+])C)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: 6.825 ± 0.0014 Å
• b: 9.042 ± 0.0018 Å
• c: 21.728 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1340.9 ± 0.5 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: 0.0333
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2975
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No