Information card for entry 2231443

Structure parameters

• Common name: Tramadol hydrochloride-Benzoic acid (1/1)
• Chemical name: [2-hydroxy-2-(3-methoxyphenyl)cyclohexylmethyl]dimethylazanium chloride; benzoic acid
• Formula: C23 H32 Cl N O4
• Calculated formula: C23 H32 Cl N O4
• SMILES: O[C@@]1([C@H](C[NH+](C)C)CCCC1)c1cc(OC)ccc1.OC(=O)c1ccccc1.[Cl-].O[C@]1([C@@H](C[NH+](C)C)CCCC1)c1cc(OC)ccc1.OC(=O)c1ccccc1.[Cl-]
• Title of publication: Tramadol hydrochloride–benzoic acid (1/1)
• Authors of publication: Siddaraju, B. P.; Jasinski, Jerry P.; Golen, James A.; Yathirajan, H. S.; Raju, C. R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2351
• a: 8.9721 ± 0.0002 Å
• b: 10.4086 ± 0.0002 Å
• c: 12.5189 ± 0.0003 Å
• α: 90°
• β: 101.646 ± 0.002°
• γ: 90°
• Cell volume: 1145.03 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes