Information card for entry 2230850

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-4-hydroxypiperidinium 2-(2-phenylethyl)benzoate
• Formula: C26 H28 Cl N O3
• Calculated formula: C26 H28 Cl N O3
• SMILES: Clc1ccc(cc1)C1(O)CC[NH2+]CC1.[O-]C(=O)c1c(CCc2ccccc2)cccc1
• Title of publication: 4-(4-Chlorophenyl)-4-hydroxypiperidinium 2-(2-phenylethyl)benzoate
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Siddaraju, B. P.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1726
• a: 13.1016 ± 0.0002 Å
• b: 10.2963 ± 0.0002 Å
• c: 16.8015 ± 0.0003 Å
• α: 90°
• β: 98.234 ± 0.001°
• γ: 90°
• Cell volume: 2243.12 ± 0.07 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0545
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes