Information card for entry 7154105

Structure parameters

• Formula: C30 H23 N5 O16
• Calculated formula: C30 H23 N5 O16
• SMILES: c1(C=O)ccc([C@H]([C@H](c2ccc(COC(=O)c3cc(cc(c3)N(=O)=O)N(=O)=O)o2)N2CCOCC2)OC(=O)c2cc(cc(c2)N(=O)=O)N(=O)=O)o1
• Title of publication: Trienamines derived from 5-substituted furfurals: remote ε-functionalization of 2,4-dienals.
• Authors of publication: Coelho, Jaime A. S.; Trindade, Alexandre F.; André, Vânia; Teresa Duarte, M.; Veiros, Luis F.; Afonso, Carlos A. M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 9324
• a: 6.462 ± 0.003 Å
• b: 21.405 ± 0.002 Å
• c: 11.722 ± 0.004 Å
• α: 90°
• β: 105.001 ± 0.001°
• γ: 90°
• Cell volume: 1566.1 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No