Information card for entry 2022081

Structure parameters

• Formula: C6 H15 Cl N2 O3
• Calculated formula: C6 H15 Cl N2 O3
• SMILES: [Cl-].O=C([O-])[C@@H]([NH3+])CC[C@@H](O)C[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: 5.4315 ± 0.0001 Å
• b: 9.8019 ± 0.0001 Å
• c: 17.3505 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 923.72 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0147
• Residual factor for significantly intense reflections: 0.0145
• Weighted residual factors for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1883
• Diffraction radiation wavelength: 0.475 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No