Crystallography Open Database

Information card for entry 4516370

Preview

Coordinates	4516370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H57 Cl N6 O8
Calculated formula	C38 H51 Cl N6 O8
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.[Cl-].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	14.275 ± 0.0002 Å
b	9.6424 ± 0.0005 Å
c	16.008 ± 0.002 Å
α	90°
β	111.617 ± 0.012°
γ	90°
Cell volume	2048.5 ± 0.3 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	0.214
Residual factor for significantly intense reflections	0.0965
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
231271 (current)	2019-11-22	cif/ Adding structures of 4516369, 4516370, 4516371, 4516372 via cif-deposit CGI script.	4516370.cif