Information card for entry 7151992

Structure parameters

• Common name: Boc-dgAib-OEt
• Chemical name: (E)-ethyl 4-(tert-butoxycarbonylamino)-4-methylpent-2-enoate
• Formula: C13 H24 N O4
• Calculated formula: C13 H23 N O4
• SMILES: O=C(OCC)/C=C/C(NC(=O)OC(C)(C)C)(C)C
• 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: 10.669 ± 0.002 Å
• b: 9.092 ± 0.002 Å
• c: 15.882 ± 0.004 Å
• α: 90°
• β: 90.923 ± 0.005°
• γ: 90°
• Cell volume: 1540.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1649
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No