Information card for entry 4115152

Structure parameters

• Common name: N-benzyl fumaric hemiamide ethyl ester
• Chemical name: (E)-2-Butenoic acid 4-oxo-4[(phenylmethyl)amino] ethyl ester
• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: c1(ccccc1)CNC(=O)/C=C/C(=O)OCC
• 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: 17.632 ± 0.004 Å
• b: 14.097 ± 0.003 Å
• c: 4.9199 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1222.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0818
• 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: No