Information card for entry 7151995

Structure parameters

• Common name: Boc-dgV-OEt
• Chemical name: (S,E)-ethyl 4-(tert-butoxycarbonylamino)-5-methylhex-2-enoate
• Formula: C14 H25 N O4
• Calculated formula: C14 H25 N O4
• SMILES: O(C(C)(C)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: 9.978 ± 0.004 Å
• b: 10.083 ± 0.003 Å
• c: 16.904 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1700.7 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No