Information card for entry 2022023

Structure parameters

• Formula: C13 H19 N3 O6
• Calculated formula: C13 H19 N3 O6
• SMILES: O=C(NCC(=O)NCC(=O)[O-])[C@@H]([NH3+])Cc1ccc(O)cc1.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: 7.984 ± 0.002 Å
• b: 9.535 ± 0.003 Å
• c: 18.352 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1397.1 ± 0.7 ų
• Cell temperature: 23 ± 2 K
• Ambient diffraction temperature: 23 ± 2 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: 0.0356
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0425
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9844
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No