Information card for entry 2224468

Structure parameters

• Chemical name: 4-(2-Hydroxyethyl)anilinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Formula: C15 H19 N O8 S
• Calculated formula: C15 H19 N O8 S
• SMILES: OCCc1ccc([NH3+])cc1.S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)O.O
• Title of publication: 4-(2-Hydroxyethyl)anilinium 3-carboxy-4-hydroxybenzenesulfonate monohydrate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3209
• a: 7.7412 ± 0.0006 Å
• b: 8.7977 ± 0.0006 Å
• c: 12.833 ± 0.0008 Å
• α: 102.169 ± 0.006°
• β: 98.538 ± 0.006°
• γ: 101.366 ± 0.006°
• Cell volume: 820.97 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes