Information card for entry 2019124

Structure parameters

• Common name: L-Norvalyl-L-phenylalanine
• Chemical name: (<i>S</i>)-2-[(<i>S</i>)-2-Aminopentanamido]-3-phenylpropanoic acid dihydrate
• Formula: C14 H24 N2 O5
• Calculated formula: C14 H24 N2 O5
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]([NH3+])CCC.O.O
• Title of publication: <i>N</i>-(<small>L</small>-2-Aminopentanoyl)-<small>L</small>-phenylalanine dihydrate, a hydrophobic dipeptide with a nonproteinogenic residue
• Authors of publication: Görbitz, Carl Henrik; Yadav, Vitthal N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: 1067 - 1069
• a: 5.6223 ± 0.0009 Å
• b: 8.2012 ± 0.0012 Å
• c: 33.573 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1548 ± 0.4 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes