Information card for entry 2222399

Structure parameters

• Chemical name: 4-(Carboxymethyl)anilinium chloride
• Formula: C8 H10 Cl N O2
• Calculated formula: C8 H10 Cl N O2
• SMILES: [Cl-].OC(=O)Cc1ccc([NH3+])cc1
• Title of publication: 4-(Carboxymethyl)anilinium chloride
• Authors of publication: Kechout, Habiba; Belhouas, Ratiba; Bouacida, Sofiane; Merazig, Hocine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1563 - o1564
• a: 4.4982 ± 0.0004 Å
• b: 11.079 ± 0.0011 Å
• c: 17.712 ± 0.0017 Å
• α: 90°
• β: 95.429 ± 0.003°
• γ: 90°
• Cell volume: 878.73 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No