Information card for entry 2022020

Structure parameters

• Formula: C8 H16 N2 O3 S
• Calculated formula: C8 H16 N2 O3 S
• SMILES: [NH3+][C@H](C)C(=O)N[C@@H](CCSC)C(=O)[O-].[NH3+][C@@H](C)C(=O)N[C@H](CCSC)C(=O)[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: 13.089 ± 0.002 Å
• b: 5.329 ± 0.001 Å
• c: 15.921 ± 0.006 Å
• α: 90°
• β: 108.57 ± 0.02°
• γ: 90°
• Cell volume: 1052.7 ± 0.5 ų
• Cell temperature: 100 ± 5 K
• Ambient diffraction temperature: 100 ± 5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0451
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0578
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No