Information card for entry 7151990

Structure parameters

• Common name: (S,E)-ethyl 4-(tert-butoxycarbonylamino)-6-methylhept-2-enoate
• Chemical name: (S,E)-ethyl 4-(tert-butoxycarbonylamino)-6-methylhept-2-enoate
• Formula: C15 H27 N O4
• Calculated formula: C15 H27 N O4
• SMILES: O(C(C)(C)C)C(=O)N[C@@H](CC(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: 10.34 ± 0.003 Å
• b: 9.733 ± 0.003 Å
• c: 18.073 ± 0.005 Å
• α: 90°
• β: 106.331 ± 0.005°
• γ: 90°
• Cell volume: 1745.5 ± 0.9 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: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No