Crystallography Open Database

Information card for entry 4516369

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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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4516369.cif
231271	2019-11-22	cif/ Adding structures of 4516369, 4516370, 4516371, 4516372 via cif-deposit CGI script.	4516369.cif