Information card for entry 2236049

Structure parameters

• Chemical name: (<i>S</i>)-2-Oxotetrahydrofuran-3-aminium bromide
• Formula: C4 H8 Br N O2
• Calculated formula: C4 H8 Br N O2
• SMILES: [Br-].C1(=O)[C@H](CCO1)[NH3+]
• Title of publication: (<i>S</i>)-2-Oxotetrahydrofuran-3-aminium bromide
• Authors of publication: Sandifer, Jace D.; Fronczek, Frank R.; Watkins, Steven F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2539
• a: 6.1425 ± 0.0001 Å
• b: 9.4196 ± 0.0002 Å
• c: 11.0394 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 638.74 ± 0.02 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Cell measurement pressure: 101.3 kPa
• 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 significantly intense reflections: 0.0218
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes