Information card for entry 1574147

Structure parameters

• Common name: BILASTINE HYDROCHLORIDE TETRA HYDRATE
• Chemical name: BILASTINE HYDROCHLORIDE TETRA HYDRATE
• Formula: C28 H46 Cl N3 O7
• Calculated formula: C28 H46 Cl N3 O7
• SMILES: CCOCCn1c2ccccc2nc1C1CC[NH+](CC1)CCc1ccc(cc1)C(C)(C)C(=O)O.[Cl-].O.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: 9.2405 ± 0.0006 Å
• b: 12.572 ± 0.0008 Å
• c: 13.1588 ± 0.0008 Å
• α: 90°
• β: 96.847 ± 0.003°
• γ: 90°
• Cell volume: 1517.78 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No