Crystallography Open Database

Information card for entry 4516371

Preview

Coordinates	4516371.cif
Original paper (by DOI)	HTML

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 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 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.	4516371.cif