Information card for entry 2108380

Structure parameters

• Common name: Tapentadol
• Chemical name: (2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethylpentan-1-aminium
• Formula: C14 H24 Cl N O
• Calculated formula: C14 H24 Cl N O
• SMILES: c1(cccc(c1)O)[C@H](CC)[C@@H](C)C[NH+](C)C.[Cl-]
• Title of publication: Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride
• Authors of publication: Gaztañaga, Pablo; Baggio, Ricardo; Halac, Emilia; Vega, Daniel R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• a: 7.1062 ± 0.0002 Å
• b: 11.5821 ± 0.0003 Å
• c: 17.3894 ± 0.0005 Å
• α: 90°
• β: 94.9978 ± 0.0011°
• γ: 90°
• Cell volume: 1425.79 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes