Information card for entry 2004532

Structure parameters

• Chemical name: (R)-1-Phenylethylaminium (S)-2-(6-methoxy-2-naphthyl)propionate
• Formula: C22 H25 N O3
• Calculated formula: C22 H25 N O3
• SMILES: COc1ccc2cc(ccc2c1)[C@H](C)C(=O)[O-].[NH3+][C@H](C)c1ccccc1
• Title of publication: Absolute Configuration of (<i>R</i>)-1-Phenylethylammonium (<i>S</i>)-2-(6-Methoxy-2-naphthyl)propionate
• Authors of publication: Dupont, L.; Pirotte, B.; De Tullio, P.; Delarge, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 393 - 395
• a: 11.6395 ± 0.0009 Å
• b: 5.9814 ± 0.0006 Å
• c: 13.6907 ± 0.0009 Å
• α: 90°
• β: 94.462 ± 0.014°
• γ: 90°
• Cell volume: 950.26 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.0879
• Goodness-of-fit parameter for all reflections: 0.944
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes