Information card for entry 2234520

Structure parameters

• Common name: Lurasidone hydrochloride
• Chemical name: 4-(1,2-benzothiazol-3-yl)-1-({2-[(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6^]decan- 4-yl)methyl]cyclohexyl}methyl)piperazin-1-ium chloride
• Formula: C28 H37 Cl N4 O2 S
• Calculated formula: C28 H37 Cl N4 O2 S
• SMILES: s1nc(N2CC[NH+](C[C@H]3[C@@H](CCCC3)CN3C(=O)[C@H]4[C@@H](C3=O)[C@@H]3CC[C@H]4C3)CC2)c2ccccc12.[Cl-]
• Title of publication: Lurasidone hydrochloride
• Authors of publication: Zhang, Hua; Wang, Hubo; Zhu, Xueyan; Yuan, Zhedong; Jiang, Huijuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1357
• a: 11.2039 ± 0.001 Å
• b: 12.2665 ± 0.0011 Å
• c: 19.9774 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2745.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes