Information card for entry 4030825

Structure parameters

• Formula: C49 H57 N O12
• Calculated formula: C49 H57 N O12
• SMILES: O(c1c2c(OC)cc(OC)c1Cc1cc(OC)c(cc1OC)Cc1c(OC)c(c(OC)cc1OC)Cc1c(OC)cc(c(OC)c1)Cc1c(OC)cc(c(OC)c1)C2)C.N#CC
• Title of publication: Hybrid [n]Arenes through Thermodynamically Driven Macrocyclization Reactions.
• Authors of publication: Boinski, Tomasz; Cieszkowski, Artur; Rosa, Bartłomiej; Szumna, Agnieszka
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 7
• Pages of publication: 3488
• a: 11.6028 ± 0.0002 Å
• b: 13.7155 ± 0.0002 Å
• c: 15.4868 ± 0.0003 Å
• α: 74.898 ± 0.001°
• β: 72.606 ± 0.001°
• γ: 70.883 ± 0.001°
• Cell volume: 2185.69 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No