Information card for entry 2230451

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-4-hydroxypiperidinium benzoate
• Formula: C18 H20 Cl N O3
• Calculated formula: C18 H20 Cl N O3
• SMILES: Clc1ccc(cc1)C1(O)CC[NH2+]CC1.[O-]C(=O)c1ccccc1
• Title of publication: 4-(4-Chlorophenyl)-4-hydroxypiperidinium benzoate
• Authors of publication: Jasinski, Jerry P.; Golen, James A.; Siddaraju, B. P.; Dayananda, A. S.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1436
• a: 9.6235 ± 0.0012 Å
• b: 10.0971 ± 0.0016 Å
• c: 10.2251 ± 0.0014 Å
• α: 99.608 ± 0.012°
• β: 108.748 ± 0.013°
• γ: 113.357 ± 0.014°
• Cell volume: 812.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes