Information card for entry 4510486

Structure parameters

• Common name: Blonanserinium tosylate salt
• Chemical name: (2-(4-ethyl-l-piperazinyl)-4-(4-fluorophenyl)-5, 6, 7, 8, 9, 10-hexahydrocycloocta[ b]-pyridine)-4-Methylbenzenesulfonic acid
• Formula: C30 H38 F N3 O3 S
• Calculated formula: C30 H38 F N3 O3 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.Fc1ccc(cc1)c1c2c(nc(N3CC[NH+](CC3)CC)c1)CCCCCC2
• 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: 6.3176 ± 0.0009 Å
• b: 36.767 ± 0.005 Å
• c: 11.658 ± 0.0017 Å
• α: 90°
• β: 99.549 ± 0.002°
• γ: 90°
• Cell volume: 2670.4 ± 0.7 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: 0.064
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No