Information card for entry 4037634

Structure parameters

• Common name: Boc-5-amino-2,2,5,5-tetramethyl-pent-3-(E)-enoyl-NHiPr
• Formula: C17 H32 N2 O3
• Calculated formula: C17 H32 N2 O3
• SMILES: C(C)(C)(C)OC(=O)NC(C)(C)/C=C/C(C)(C)C(=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: 5.99 ± 0.002 Å
• b: 8.937 ± 0.002 Å
• c: 17.928 ± 0.003 Å
• α: 88.95 ± 0.05°
• β: 87.04 ± 0.08°
• γ: 80.67 ± 0.07°
• Cell volume: 945.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No