Information card for entry 4037633

Structure parameters

• Common name: Boc-5-amino-pent-3-(E)-enoyl-NHiPr
• Chemical name: isopropyl 5-(tert-butoxycarbonyl)aminopent-3-(E)-enoylamide
• Formula: C13 H24 N2 O3
• Calculated formula: C13 H24 N2 O3
• SMILES: C(C)(C)(C)OC(=O)NC/C=C/CC(=O)NC(C)C
• Title of publication: Effect on the Conformation of a Terminally Blocked, (<i>E</i>) β,γ-Unsaturated δ-Amino Acid Residue Induced by Carbon Methylation.
• Authors of publication: Marafon, Giulia; Moretto, Alessandro; Zanuy, David; Alemán, Carlos; Crisma, Marco; Toniolo, Claudio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 54.6587 ± 0.0011 Å
• b: 5.86885 ± 0.00011 Å
• c: 29.3845 ± 0.0004 Å
• α: 90°
• β: 99.241 ± 0.002°
• γ: 90°
• Cell volume: 9303.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No