Information card for entry 2017985

Structure parameters

• Chemical name: (2<i>R</i>,3<i>R</i>)-3-(3-hydroxyphenyl)- <i>N</i>,<i>N</i>,2-trimethylpentan-1-aminium chloride
• 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: Four stereoisomers of the novel μ-opioid receptor agonist tapentadol hydrochloride
• Authors of publication: Ravikumar, Krishnan; Sridhar, Balasubramanian; Pradhan, Nitin; Khunt, Mayur
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o71 - o76
• a: 7.16 ± 0.0015 Å
• b: 11.688 ± 0.003 Å
• c: 17.514 ± 0.004 Å
• α: 90°
• β: 94.535 ± 0.003°
• γ: 90°
• Cell volume: 1461.1 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0277
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes