Information card for entry 2223344

Structure parameters

• Chemical name: (<i>S</i>)-1-Methoxycarbonyl-3-(4-nitrophenyl)propan-2-aminium bromide
• Formula: C10 H13 Br N2 O4
• Calculated formula: C10 H13 Br N2 O4
• SMILES: c1(C[C@@H](C(=O)OC)[NH3+])ccc(cc1)N(=O)=O.[Br-]
• Title of publication: (<i>S</i>)-1-Methoxycarbonyl-3-(4-nitrophenyl)propan-2-aminium bromide
• Authors of publication: Wang, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2397
• a: 4.9323 ± 0.001 Å
• b: 8.6233 ± 0.0017 Å
• c: 15.226 ± 0.003 Å
• α: 90°
• β: 95.77 ± 0.03°
• γ: 90°
• Cell volume: 644.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes