Information card for entry 7159208

Structure parameters

• Common name: (ethyl (2E,4E,6E)-8-((tert-butoxycarbonyl)amino)-8-methylnona-2,4,6-trienoate)
• Chemical name: (ethyl (2E,4E,6E)-8-((tert-butoxycarbonyl)amino)-8-methylnona-2,4,6-trienoate)
• Formula: C17 H27 N O4
• Calculated formula: C17 H27 N O4
• SMILES: O=C(OC(C)(C)C)NC(/C=C/C=C/C=C/C(=O)OCC)(C)C
• Title of publication: Stereoselective synthesis of backbone extended π-conjugated amino esters.
• Authors of publication: Nalawade, Sachin A.; Singh, Manjeet; Puneeth Kumar, DRGKoppalu R; Dey, Sanjit; Gopi, Hosahudya N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 2586 - 2595
• a: 9.88 ± 0.003 Å
• b: 20.895 ± 0.007 Å
• c: 18.293 ± 0.006 Å
• α: 90°
• β: 105.188 ± 0.01°
• γ: 90°
• Cell volume: 3645 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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: 0.14
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.726
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No