Information card for entry 7159202

Structure parameters

• Common name: (ethyl (2E,4E)-6-((2E,4E)-6-((tert-butoxycarbonyl)amino)-6-methylhepta-2,4-dienamido)-6-methylhepta-2,4-dienoate)
• Chemical name: (ethyl (2E,4E)-6-((2E,4E)-6-((tert-butoxycarbonyl)amino)-6-methylhepta-2,4-dienamido)-6-methylhepta-2,4-dienoate)
• Formula: C23 H36 N2 O5
• Calculated formula: C23 H36 N2 O5
• SMILES: O=C(NC(C)(/C=C/C=C/C(=O)OCC)C)/C=C/C=C/C(NC(=O)OC(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: 9.447 ± 0.004 Å
• b: 7.16 ± 0.003 Å
• c: 36.118 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2443 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No