Information card for entry 2016702

Structure parameters

• Common name: quinacrine 5-sulfosalicylate dihydrate
• Chemical name: 6-chloro-9-[(4-diethylammonio-2-methylbutyl)amino]-2-methoxyacridinium 3-carboxylato-4-hydroxybenzenesulfonate dihydrate
• Formula: C30 H40 Cl N3 O9 S
• Calculated formula: C30 H40 Cl N3 O9 S
• SMILES: Clc1cc2[nH+]c3ccc(OC)cc3c(NC(C)CCC[NH+](CC)CC)c2cc1.S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)[O-].O.O
• Title of publication: The three-dimensional hydrogen-bonded framework structure in the 1:1 proton-transfer compound of the drug quinacrine with 5-sulfosalicylic acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o428 - o430
• a: 10.1753 ± 0.0003 Å
• b: 30.8461 ± 0.0007 Å
• c: 10.3671 ± 0.0002 Å
• α: 90°
• β: 99.966 ± 0.003°
• γ: 90°
• Cell volume: 3204.8 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes