Information card for entry 2227113

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-4-hydroxypiperidinium maleate maleic acid solvate
• Formula: C19 H22 Cl N O9
• Calculated formula: C19 H22 Cl N O9
• SMILES: Clc1ccc(cc1)C1(O)CC[NH2+]CC1.O=C(/C=C\C(=O)O)[O-].O=C(/C=C\C(=O)O)O
• Title of publication: 4-(4-Chlorophenyl)-4-hydroxypiperidinium maleate maleic acid solvate
• Authors of publication: Jasinski, Jerry P.; Pek, Albert E.; Siddaraju, B. P.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2012 - o2013
• a: 19.282 ± 0.007 Å
• b: 7.867 ± 0.003 Å
• c: 25.115 ± 0.009 Å
• α: 90°
• β: 91.545 ± 0.005°
• γ: 90°
• Cell volume: 3808 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes