Information card for entry 7159205

Structure parameters

• Common name: (ethyl (S,2E,4E)-6-((tert-butoxycarbonyl)amino)-7-phenylhepta-2,4-dienoate)
• Chemical name: (ethyl (S,2E,4E)-6-((tert-butoxycarbonyl)amino)-7-phenylhepta-2,4-dienoate)
• Formula: C20 H27 N O4
• Calculated formula: C20 H27 N O4
• SMILES: O=C(OC(C)(C)C)N[C@H](/C=C/C=C/C(=O)OCC)Cc1ccccc1
• 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: 35.93 ± 0.05 Å
• b: 5.117 ± 0.008 Å
• c: 10.707 ± 0.016 Å
• α: 90°
• β: 92.39 ± 0.03°
• γ: 90°
• Cell volume: 1967 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.679
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No