Information card for entry 4510482

Structure parameters

• Common name: Blonanserinium nicotinate salt
• Chemical name: (2-(4-ethyl-l-piperazinyl)-4-(4-fluorophenyl)-5, 6, 7, 8, 9, 10-hexahydrocycloocta[ b]-pyridine)-Pyridine-3-carboxylic acid
• Formula: C29 H35 F N4 O2
• Calculated formula: C29 H35 F N4 O2
• SMILES: N1(c2cc(c3ccc(F)cc3)c3c(n2)CCCCCC3)CC[NH+](CC1)CC.[O-]C(=O)c1cnccc1
• 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: 12.2184 ± 0.0012 Å
• b: 11.6715 ± 0.0009 Å
• c: 18.5188 ± 0.0017 Å
• α: 90°
• β: 94.867 ± 0.008°
• γ: 90°
• Cell volume: 2631.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1672
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No