Information card for entry 4510483

Structure parameters

• Common name: Blonanserinium mesylate monohydrate
• Chemical name: (2-(4-ethyl-l-piperazinyl)-4-(4-fluorophenyl)-5, 6, 7, 8, 9, 10-hexahydrocycloocta[ b]-pyridine)-Methanesulfonic acid-monohydrate
• Formula: C24 H36 F N3 O4 S
• Calculated formula: C24 H36 F N3 O4 S
• SMILES: S(=O)(=O)([O-])C.Fc1ccc(c2c3c(nc(N4CC[NH+](CC)CC4)c2)CCCCCC3)cc1.O
• Title of publication: High Solubility Crystalline Pharmaceutical Forms of Blonanserin
• Authors of publication: Maddileti, D.; Swapna, Battini; Nangia, Ashwini
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2557
• a: 6.7308 ± 0.0008 Å
• b: 10.5808 ± 0.0013 Å
• c: 34.376 ± 0.004 Å
• α: 90°
• β: 91.931 ± 0.002°
• γ: 90°
• Cell volume: 2446.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No