Information card for entry 4516371

Structure parameters

• Formula: C38 H55 Br N6 O7
• Calculated formula: C38 H51 Br N6 O7
• SMILES: c1cccc2c1nc(cc2)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[NH+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O.O.O.[Br-]
• 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: 14.3053 ± 0.0007 Å
• b: 9.7478 ± 0.0004 Å
• c: 15.847 ± 0.0001 Å
• α: 90°
• β: 111.404 ± 0.007°
• γ: 90°
• Cell volume: 2057.38 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1214
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No