Information card for entry 7116496

Structure parameters

• Formula: C49 H77 Li2 N3 O4
• Calculated formula: C49 H77 Li2 N3 O4
• SMILES: C12N(C=C(N1c1c(cccc1C(C)(C)[Li]=2([O]1CCCC1)[O]1CCCC1)C(C)C)N(C1CCCCC1)[Li]([O]1CCCC1)[O]1CCCC1)c1c(cccc1C(C)C)C(C)C
• Title of publication: Unprecedented directed lateral lithiations of tertiary carbons on NHC platforms
• Authors of publication: Andreas A. Danopoulos; Pierre Braunstein; Elixabete Rezabal; Gilles Frison
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3049
• a: 11.302 ± 0.0005 Å
• b: 12.6719 ± 0.0006 Å
• c: 17.2731 ± 0.0008 Å
• α: 91.27 ± 0.001°
• β: 103.597 ± 0.001°
• γ: 99.07 ± 0.001°
• Cell volume: 2369.89 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1103
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No