Information card for entry 2203008

Structure parameters

• Common name: (S)-(-)-α-methylbenzylaminium 3,5-dinitrosalicylate
• Chemical name: (S)-(-)-1-phenylethylaminium 3,5-dinitrosalicylate
• Formula: C15 H15 N3 O7
• Calculated formula: C15 H15 N3 O7
• SMILES: [NH3+][C@H](c1ccccc1)C.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)C(=O)O
• Title of publication: (<i>S</i>)-(‒)-1-Phenylethylaminium 3,5-dinitrosalicylate
• Authors of publication: Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1977 - o1979
• a: 7.5177 ± 0.0008 Å
• b: 9.6277 ± 0.001 Å
• c: 11.1566 ± 0.0012 Å
• α: 89.008 ± 0.002°
• β: 79.373 ± 0.002°
• γ: 87.054 ± 0.002°
• Cell volume: 792.57 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes