Information card for entry 4022069

Structure parameters

• Formula: C35 H32 N2 O6
• Calculated formula: C35 H32 N2 O6
• SMILES: N12CCCN3C(=O)[C@H](Oc4ccccc4)[C@@H]3c3c(OCCOc4c([C@@H]2[C@H](Oc2ccccc2)C1=O)cccc4)cccc3
• Title of publication: Synthesis of Highly Functionalized Macrocycles by the Peripheral Functionalization of Macrocyclic Diimines
• Authors of publication: Miguel A. Sierra; Daniel Pellico; Mar Gómez-Gallego; María José Mancheño; Rosario Torres
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8787 - 8793
• a: 21.6669 ± 0.0015 Å
• b: 9.9002 ± 0.0007 Å
• c: 29.684 ± 0.002 Å
• α: 90°
• β: 110.114 ± 0.001°
• γ: 90°
• Cell volume: 5979 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No