Information card for entry 7204501

Structure parameters

• Chemical name: (3R,4S)-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: 8.9615 ± 0.0002 Å
• b: 8.97716 ± 0.00019 Å
• c: 14.7286 ± 0.0007 Å
• α: 90°
• β: 101.862 ± 0.005°
• γ: 90°
• Cell volume: 1159.6 ± 0.07 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: 0.0359
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No