Crystallography Open Database

Information card for entry 1574143

Preview

Coordinates	1574143.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	BILASTINE HYDROCHLORIDE TRI HYDRATE
Chemical name	BILASTINE HYDROCHLORIDE TRI HYDRATE
Formula	C28 H44 Cl N3 O6
Calculated formula	C28 H44 Cl N3 O6
SMILES	CCOCCn1c2ccccc2nc1C1CC[NH+](CC1)CCc1ccc(cc1)C(C)(C)C(=O)O.[Cl-].O.O.O
Title of publication	Structural landscape of new salts of the antihistamine drug bilastine: implications in physicochemical properties and anticancer activity against skin cancer
Authors of publication	Kanagavel, Manimurugan; Sparjan Samuvel, Rajan Marystella; Ramalingam, Vaikundamoorthy; Nechipadappu, Sunil Kumar
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	15
Pages of publication	2317 - 2332
a	16.3631 ± 0.0003 Å
b	10.4157 ± 0.0002 Å
c	17.9697 ± 0.0003 Å
α	90°
β	105.921 ± 0.0007°
γ	90°
Cell volume	2945.15 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
300721 (current)	2025-07-06	cif/ Updating files of 1574143, 1574144, 1574145, 1574146, 1574147, 1574148, 1574149 Original log message: Adding full bibliography for 1574143--1574149.cif.	1574143.cif
298416	2025-03-13	cif/ Adding structures of 1574143, 1574144, 1574145, 1574146, 1574147, 1574148, 1574149 via cif-deposit CGI script.	1574143.cif