Information card for entry 7158860

Structure parameters

• Formula: C51 H72 N6
• Calculated formula: C51 H72 N6
• SMILES: N12Cc3ccc(CN4[C@H]5[C@H](N([C@@H]4CC)Cc4ccc(CN6[C@H](N([C@@H]7CCCC[C@@H]67)Cc6ccc(cc6)CN([C@H]1CC)[C@H]1[C@H]2CCCC1)CC)cc4)CCCC5)cc3
• Title of publication: Symmetry-driven diastereoselective functionalization of simple trianglamine
• Authors of publication: Skowronek, Paweł; Prusinowska, Natalia; Bardziński, Mateusz; Janiak, Agnieszka
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 9.4631 ± 0.0007 Å
• b: 12.7155 ± 0.0011 Å
• c: 19.298 ± 0.0007 Å
• α: 86.28 ± 0.005°
• β: 89.524 ± 0.004°
• γ: 87.865 ± 0.007°
• Cell volume: 2315.5 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0986
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No