Information card for entry 2008053

Structure parameters

• Common name: N-((R/S)-2-Hydroxy-2-Phenylacetyl)-L-leucine
• Chemical name: (2S)-2-{[(2R)-2-hydroxy-2-phenylethanoyl]amino}-4-methylpentanoic acid
• Formula: C14 H19 N O4
• Calculated formula: C14 H19 N O4
• SMILES: OC(=O)[C@@H](NC(=O)[C@H](O)c1ccccc1)CC(C)C
• Title of publication: Intramolecular N—H···O, intermolecular O—H···O, C—H···O and C<i>sp</i>^3^—H···π~arene~ interactions in (2<i>S</i>)-2-{[(2<i>R</i>)-2-hydroxy-2-phenylethanoyl]amino}-4-methylpentanoic acid
• Authors of publication: Dalton, John P.; Gallagher, John F.; Kenny, Peter T. M.; O'Donohoe, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 126 - 129
• a: 8.5887 ± 0.001 Å
• b: 8.6404 ± 0.0006 Å
• c: 9.6169 ± 0.0006 Å
• α: 90°
• β: 98.398 ± 0.007°
• γ: 90°
• Cell volume: 706.02 ± 0.11 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.057
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No