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Information card for entry 4516371
Preview
Coordinates | 4516371.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H55 Br N6 O7 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4516371.html
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Users of the data should acknowledge the original authors of the
structural data.