Information card for entry 4115154

Structure parameters

• Common name: N-cinnamoyl alanine amide
• Chemical name: (S)-Valine-N-[(2E)-1-oxo-3-phenyl-2-propenyl) amide
• Formula: C14 H18 N2 O2
• Calculated formula: C14 H18 N2 O2
• SMILES: NC(=O)[C@@H](C(C)C)NC(=O)/C=C/c1ccccc1
• Title of publication: Solution and Solid-State Models of Peptide CH...O Hydrogen Bonds
• Authors of publication: Paul W. Baures; Alicia M. Beatty; Muthu Dhanasekaran; Brian A. Helfrich; Waleska Pérez-Segarra; John Desper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11315 - 11323
• a: 13.514 ± 0.006 Å
• b: 4.7974 ± 0.0019 Å
• c: 21.238 ± 0.01 Å
• α: 90°
• β: 97.137 ± 0.007°
• γ: 90°
• Cell volume: 1366.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No