Information card for entry 2218976

Structure parameters

• Chemical name: (<i>S</i>)-1-Methoxycarbonyl-2-(4-nitrophenyl)ethanaminium chloride
• Formula: C10 H13 Cl N2 O4
• Calculated formula: C10 H13 Cl N2 O4
• SMILES: [Cl-].O(C(=O)[C@@H]([NH3+])Cc1ccc(cc1)N(=O)=O)C
• Title of publication: (<i>S</i>)-1-Methoxycarbonyl-2-(4-nitrophenyl)ethanaminium chloride
• Authors of publication: Wen, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1460
• a: 4.825 ± 0.003 Å
• b: 8.426 ± 0.003 Å
• c: 15.111 ± 0.009 Å
• α: 90°
• β: 95.64 ± 0.04°
• γ: 90°
• Cell volume: 611.4 ± 0.6 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: 0.0696
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes