Information card for entry 7151188

Structure parameters

• Common name: (2S)-3-phenyl-2-((2S)-1-((1S)-1-phenylethyl)piperidin-2- yl)propionate
• Formula: C24 H31 N O2
• Calculated formula: C24 H31 N O2
• SMILES: C(=O)([C@H]([C@H]1N(CCCC1)[C@@H](C)c1ccccc1)Cc1ccccc1)OCC
• Title of publication: Stereocontrolled synthesis and alkylation of cyclic beta-amino esters: asymmetric synthesis of a (-)-sparteine surrogate.
• Authors of publication: Hermet, Jean-Paul R; Viterisi, Aurélien; Wright, Jonathan M.; McGrath, Matthew J.; O'Brien, Peter; Whitwood, Adrian C.; Gilday, John
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 3614 - 3622
• a: 7.7573 ± 0.0006 Å
• b: 6.5351 ± 0.0005 Å
• c: 20.5605 ± 0.0015 Å
• α: 90°
• β: 93.341 ± 0.002°
• γ: 90°
• Cell volume: 1040.54 ± 0.14 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No