Information card for entry 2211174

Structure parameters

• Chemical name: (3-Ammonio-2-hydroxypropyl)carbamate monohydrate
• Formula: C4 H12 N2 O4
• Calculated formula: C4 H12 N2 O4
• SMILES: OC(CNC(=O)[O-])C[NH3+].O
• Title of publication: (3-Ammonio-2-hydroxypropyl)carbamate monohydrate
• Authors of publication: Shi, Peng-Fei; Xu, Tong-Tao; Xu, Xing-You; Niu, Shao-Rui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5191 - o5193
• a: 8.5 ± 0.003 Å
• b: 5.95 ± 0.002 Å
• c: 15.665 ± 0.004 Å
• α: 90°
• β: 116.204 ± 0.015°
• γ: 90°
• Cell volume: 710.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes