Information card for entry 1574143

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 ų
• 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 Fobs: No