Information card for entry 4516369

Structure parameters

• Formula: C39 H54 N6 O8 S
• Calculated formula: C39 H54 N6 O8 S
• SMILES: O[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)c1nc2ccccc2cc1)CC(=O)N)Cc1ccccc1)C[NH+]1[C@@H](C[C@H]2[C@@H](C1)CCCC2)C(=O)NC(C)(C)C.CS(=O)(=O)[O-]
• Title of publication: Isomorphous Salts of Anti-HIV Saquinavir Mesylate: Exploring the Effect of Anion-Exchange on Its Solid-State and Dissolution Properties
• Authors of publication: Fandaruff, Cinira; Chelazzi, Laura; Braga, Dario; Cuffini, Silvia Lucia; Silva, Marcos Antônio Segatto; Resende, Jackson A. L. C.; Dichiarante, Elena; Grepioni, Fabrizia
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 5233
• a: 14.633 ± 0.005 Å
• b: 9.37 ± 0.005 Å
• c: 15.966 ± 0.005 Å
• α: 90 ± 0.005°
• β: 114.871 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1986.1 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No