Information card for entry 2022046

Structure parameters

• Formula: C18 H28 N4 O5
• Calculated formula: C18 H28 N4 O5
• SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)[O-])C)Cc1ccccc1)[C@@H]([NH3+])C.O=CN(C)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: 9.598 ± 0.002 Å
• b: 8.939 ± 0.001 Å
• c: 12.17 ± 0.001 Å
• α: 90°
• β: 108.75 ± 0.01°
• γ: 90°
• Cell volume: 988.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0115
• Residual factor for significantly intense reflections: 0.0114
• Weighted residual factors for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections included in the refinement: 0.0303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No