Information card for entry 7204500

Structure parameters

• Chemical name: (3S,4R)-piperidinium (S)-Mosher carboxylate
• Formula: C23 H27 F4 N O4
• Calculated formula: C23 H27 F4 N O4
• SMILES: FC(F)(F)[C@](OC)(c1ccccc1)C(=O)[O-].Fc1ccc(cc1)[C@@H]1CC[NH+](C[C@H]1CO)C
• Title of publication: Enantiodiscrimination in NMR spectra and X-ray structures of diastereomeric salts of trans-4-(4-fluorophenyl)-3-hydroxymethyl-1-methylpiperidine with (S)-Mosher acid
• Authors of publication: Hana Navrátilová; René de Gelder; Zdeněk Kříž
• Journal of publication: J. Chem. Soc., Perkin Trans. 2
• Year of publication: 2002
• Journal issue: 12
• Pages of publication: 2093 - 2099
• a: 7.309 ± 0.00014 Å
• b: 12.0081 ± 0.0004 Å
• c: 13.0629 ± 0.0003 Å
• α: 90°
• β: 90.441 ± 0.002°
• γ: 90°
• Cell volume: 1146.46 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections: 0.1573
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections: 1.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No