Information card for entry 2014178

Structure parameters

• Chemical name: (R)-4-(4-Fluorophenyl)1-[2-hydroxy-2-(3-methyl-1-benzofuran-2- yl)ethyl]piperazinium chloride propan-1-ol solvate
• Formula: C24 H32 Cl F N2 O3
• Calculated formula: C24 H32 Cl F N2 O3
• SMILES: [Cl-].Fc1ccc(N2CC[NH+](C[C@@H](O)c3oc4c(c3C)cccc4)CC2)cc1.OCCC
• Title of publication: (<i>R</i>)-4-(4-Fluorophenyl)-1-[2-hydroxy-2-(3-methyl-1-benzofuran-2-yl)ethyl]piperazinium chloride propan-1-ol solvate
• Authors of publication: Kurfürst, Pavel; Marek, Jaromír; Vančo, Ján; Csöllei, Jozef
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o494 - o495
• a: 10.6052 ± 0.0006 Å
• b: 8.3553 ± 0.0006 Å
• c: 13.0588 ± 0.001 Å
• α: 90°
• β: 94.167 ± 0.006°
• γ: 90°
• Cell volume: 1154.08 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes