Information card for entry 4510485

Structure parameters

• Common name: Blonanserinium succinate salt
• Chemical name: (2-(4-ethyl-l-piperazinyl)-4-(4-fluorophenyl)-5, 6, 7, 8, 9, 10-hexahydrocycloocta[ b]-pyridine)-1,4-Butanedioic acid
• Formula: C27 H36 F N3 O4
• Calculated formula: C27 H36 F N3 O4
• SMILES: O=C([O-])CCC(=O)O.Fc1ccc(c2c3CCCCCCc3nc(N3CC[NH+](CC3)CC)c2)cc1
• 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: 8.9999 ± 0.0009 Å
• b: 13.0762 ± 0.0013 Å
• c: 21.704 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2554.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No