Information card for entry 2241942

Structure parameters

• Chemical name: 4-(2-Carbamoyl-1-benzofuran-5-yl)-1-[4-(5-cyano-1<i>H</i>-indol-3-yl)butyl]piperazin-1-ium chloride methanol monosolvate
• Formula: C27 H32 Cl N5 O3
• Calculated formula: C27 H32 Cl N5 O3
• SMILES: C(#N)c1ccc2c(c1)c(c[nH]2)CCCC[NH+]1CCN(CC1)c1ccc2c(c1)cc(C(=O)N)o2.CO.[Cl-]
• Title of publication: Crystal structure of vilazodone hydrochloride methanol monosolvate
• Authors of publication: Hu, Xiu-Rong; Ye, Jia-Li; Gu, Jian-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1783 - 1785
• a: 10.5572 ± 0.0005 Å
• b: 11.0764 ± 0.0004 Å
• c: 11.4408 ± 0.0005 Å
• α: 104.622 ± 0.001°
• β: 97.327 ± 0.002°
• γ: 90.695 ± 0.001°
• Cell volume: 1282.57 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes