Information card for entry 2022064

Structure parameters

• Formula: C15 H29 N5 O6
• Calculated formula: C15 H29 N5 O6
• SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)[O-])C)Cc1nc[nH]c1)[C@@H]([NH3+])C.OC(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: 8.741 ± 0.002 Å
• b: 9.42 ± 0.002 Å
• c: 11.989 ± 0.002 Å
• α: 90°
• β: 95.49 ± 0.03°
• γ: 90°
• Cell volume: 982.6 ± 0.4 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: 0.0106
• Residual factor for significantly intense reflections: 0.0106
• Weighted residual factors for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections included in the refinement: 0.0274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2508
• Diffraction radiation wavelength: 0.56 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No