Information card for entry 2022070

Structure parameters

• Formula: C5 H13 Cl N2 O2
• Calculated formula: C5 H13 Cl N2 O2
• SMILES: [Cl-].O=C([O-])[C@@H]([NH3+])CCC[NH3+]
• 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: 9.948 ± 0.0002 Å
• b: 7.9637 ± 0.0002 Å
• c: 4.9826 ± 0.0001 Å
• α: 90°
• β: 83.13 ± 0.01°
• γ: 90°
• Cell volume: 391.902 ± 0.017 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0139
• Residual factor for significantly intense reflections: 0.0139
• Weighted residual factors for significantly intense reflections: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.0304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9514
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No