Information card for entry 1557684

Structure parameters

• Common name: Hydroxychloroquine sulfate OHClQ
• Formula: C18 H28 Cl N3 O5 S
• Calculated formula: C18 Cl N3 O5 S
• SMILES: Clc1cc2[nH+]ccc([NH2+]C(C)CCCN(CCO)CC)c2cc1.S(=O)(=O)([O-])[O-]
• Title of publication: Intermolecular Interactions in Crystalline Hydroxychloroquine Sulfate in Comparison with Those in Selected Antimalarial Drugs
• Authors of publication: Agata Semeniuk; Justyna Kalinowska-Tluscik; Wojciech Nitek; Barbara J. Oleksyn
• Journal of publication: Journal of Chemical Crystallography
• Year of publication: 2008
• Journal volume: 38
• Pages of publication: 333 - 338
• a: 10.4966 ± 0.0001 Å
• b: 8.8056 ± 0.0001 Å
• c: 21.8603 ± 0.0003 Å
• α: 90°
• β: 101.074 ± 0.001°
• γ: 90°
• Cell volume: 1982.9 ± 0.04 ų
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No