Information card for entry 2017988

Structure parameters

• Chemical name: (2<i>S</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: 8.8101 ± 0.0006 Å
• b: 12.1094 ± 0.0008 Å
• c: 13.9784 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1491.29 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes