Information card for entry 2022016

Structure parameters

• Formula: C9 H14 N2 O2 S
• Calculated formula: C9 H14 N2 O2 S
• SMILES: S=C1NC(=C(C(N1)C)C(=O)OCC)C
• 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: 7.2934 ± 0.0002 Å
• b: 7.8145 ± 0.0002 Å
• c: 10.2181 ± 0.0003 Å
• α: 87.055 ± 0.001°
• β: 70.569 ± 0.001°
• γ: 72.898 ± 0.001°
• Cell volume: 524.22 ± 0.03 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0256
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No