Information card for entry 7159204

Structure parameters

• Common name: (ethyl (S,2E,4E,6E)-8-((tert-butoxycarbonyl)amino)-9-methyldeca-2,4,6-trienoate)
• Chemical name: (ethyl (S,2E,4E,6E)-8-((tert-butoxycarbonyl)amino)-9-methyldeca-2,4,6-trienoate)
• Formula: C18 H29 N O4
• Calculated formula: C18 H29 N O4
• SMILES: O(C(=O)NC(/C=C/C=C/C=C/C(=O)OCC)C(C)C)C(C)(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: 10.171 ± 0.004 Å
• b: 11.307 ± 0.004 Å
• c: 18.203 ± 0.006 Å
• α: 83.781 ± 0.008°
• β: 78.945 ± 0.008°
• γ: 69.533 ± 0.008°
• Cell volume: 1922.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2085
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No