Information card for entry 1542461

Structure parameters

• Common name: Tramadolium 2-chlorobenzoate
• Chemical name: [2-Hydroxy-2-(3-methoxyphenyl)cyclohexylmethyl]dimethylammonium 2-chlorobenzoate
• Formula: C23 H30 Cl N O4
• Calculated formula: C23 H30 Cl N O4
• SMILES: Clc1c(cccc1)C(=O)[O-].O(c1cccc(c1)[C@]1(O)CCCC[C@H]1C[NH+](C)C)C.Clc1c(cccc1)C(=O)[O-].O(c1cccc(c1)[C@@]1(O)CCCC[C@@H]1C[NH+](C)C)C
• Title of publication: Tramadolium 2-chlorobenzoate
• Authors of publication: Sheshadri, S. N.; Nagendra, P.; Siddaraju, B. P.; Byrappa, K.; Lokanath, N. K.; Madan Kumar, S.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x160014
• a: 9.205 ± 0.006 Å
• b: 9.688 ± 0.007 Å
• c: 12.943 ± 0.009 Å
• α: 104.871 ± 0.011°
• β: 91.465 ± 0.007°
• γ: 100.983 ± 0.012°
• Cell volume: 1091.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0667
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes