Information card for entry 7129090

Structure parameters

• Formula: C39 H55 Al N2 O3
• Calculated formula: C39 H55 Al N2 O3
• SMILES: [Al]1(OC)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)Cc1cc(OC)c(OC)cc1
• Title of publication: Alumination of aryl methyl ethers: switching between sp² and sp³ C-O bond functionalisation with Pd-catalysis.
• Authors of publication: Brown, Ryan K.; Hooper, Thomas N.; Rekhroukh, Feriel; White, Andrew J. P.; Costa, Paulo J.; Crimmin, Mark R.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 88
• Pages of publication: 11673 - 11676
• a: 14.1139 ± 0.0008 Å
• b: 14.5855 ± 0.0009 Å
• c: 18.1458 ± 0.001 Å
• α: 82.674 ± 0.005°
• β: 80.349 ± 0.005°
• γ: 88.508 ± 0.005°
• Cell volume: 3652.5 ± 0.4 ų
• Cell temperature: 173.05 ± 0.1 K
• Ambient diffraction temperature: 173.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No