Information card for entry 7159209

Structure parameters

• Common name: (ethyl (2E,4E)-6-((tert-butoxycarbonyl)amino)-6-methylhepta-2,4-dienoate)
• Chemical name: (ethyl (2E,4E)-6-((tert-butoxycarbonyl)amino)-6-methylhepta-2,4-dienoate)
• Formula: C15 H25 N O4
• Calculated formula: C15 H25 N O4
• SMILES: O(C(=O)NC(C)(/C=C/C=C/C(=O)OCC)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: 9.1906 ± 0.0018 Å
• b: 18.987 ± 0.004 Å
• c: 9.7142 ± 0.0016 Å
• α: 90°
• β: 100.338 ± 0.006°
• γ: 90°
• Cell volume: 1667.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.1649
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No