Information card for entry 1557970

Structure parameters

• Formula: C42 H42 Li2 N4 O2
• Calculated formula: C42 H42 Li2 N4 O2
• SMILES: [Li]1([O]=C(c2ccccc2)N(C)C)[N](c2ccccc2)(c2ccccc2)[Li]([O]=C(c2ccccc2)N(C)C)[N]1(c1ccccc1)c1ccccc1
• Title of publication: Ultrafast amidation of esters using lithium amides under aerobic ambient temperature conditions in sustainable solvents.
• Authors of publication: Fairley, Michael; Bole, Leonie J.; Mulks, Florian F.; Main, Laura; Kennedy, Alan R.; O'Hara, Charles T; García-Alvarez, Joaquín; Hevia, Eva
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 25
• Pages of publication: 6500 - 6509
• a: 9.5878 ± 0.0002 Å
• b: 9.9347 ± 0.0002 Å
• c: 9.9435 ± 0.0002 Å
• α: 105.659 ± 0.002°
• β: 94.885 ± 0.001°
• γ: 95.34 ± 0.002°
• Cell volume: 902 ± 0.03 ų
• Cell temperature: 173.01 ± 0.1 K
• Ambient diffraction temperature: 173.15 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: 0.0462
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No