Information card for entry 2209442

Structure parameters

• Chemical name: 4-{N-[2-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)-3-phenylpropionyl]anilino}- 1-phenethylpiperidinium chloride methanol disolvate
• Formula: C38 H44 Cl N3 O5
• Calculated formula: C38 H44 Cl N3 O5
• SMILES: [Cl-].O=C1N(C(=O)c2c1cccc2)C(Cc1ccccc1)C(=O)N(c1ccccc1)C1CC[NH+](CC1)CCc1ccccc1.OC.OC
• Title of publication: 4-{<i>N</i>-[2-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)-3-phenylpropionyl]anilino}-1-phenethylpiperidinium chloride methanol disolvate
• Authors of publication: Petrov, Ravil R.; Vardanyan, Ruben S.; Nichol, Gary S.; Carducci, Michael D.; Ma, Shou-wu; Lai, Josephine Y.; Hruby, Victor J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2815 - o2816
• a: 11.014 ± 0.002 Å
• b: 17.131 ± 0.004 Å
• c: 19.055 ± 0.004 Å
• α: 90°
• β: 100.498 ± 0.007°
• γ: 90°
• Cell volume: 3535.1 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes