Information card for entry 4134103

Structure parameters

• Formula: C40 H43 N3
• Calculated formula: C40 H43 N3
• SMILES: N1(C(CCC1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
• Title of publication: Basicities and Nucleophilicities of Pyrrolidines and Imidazolidinones Used as Organocatalysts.
• Authors of publication: An, Feng; Maji, Biplab; Min, Elizabeth; Ofial, Armin R.; Mayr, Herbert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 3
• Pages of publication: 1526 - 1547
• a: 11.6748 ± 0.0007 Å
• b: 15.0381 ± 0.001 Å
• c: 36.178 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6351.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No