Information card for entry 7151991

Structure parameters

• Common name: alpha gamma mixed peptide
• Chemical name: (S,E)-ethyl 4-((S)-2-(tert-butoxycarbonylamino)propanamido) -5-methylhex-2-enoate Chemical Formula: C17H30N2O5
• Formula: C17 H30 N2 O5
• Calculated formula: C17 H30 N2 O5
• SMILES: O(C(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)/C=C/C(=O)OCC
• Title of publication: Synthesis of α, β-unsaturated γ-amino esters with unprecedented high (E)-stereoselectivity and their conformational analysis in peptides.
• Authors of publication: Mali, Sachitanand M.; Bandyopadhyay, Anupam; Jadhav, Sandip V.; Kumar, Mothukuri Ganesh; Gopi, Hosahudya N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 6566 - 6574
• a: 13.3376 ± 0.0019 Å
• b: 14.03 ± 0.002 Å
• c: 17.956 ± 0.003 Å
• α: 88.064 ± 0.005°
• β: 70.67 ± 0.004°
• γ: 73.874 ± 0.005°
• Cell volume: 3039.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1817
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No