Information card for entry 7158859

Structure parameters

• Formula: C62 H88 N6
• Calculated formula: C62 H88 N6
• SMILES: N12C(N([C@H]3[C@H]1CCCC3)Cc1ccc(cc1)CN1[C@H]3[C@H](N(Cc4ccc(cc4)CN4[C@H]5[C@H](N(Cc6ccc(C2)cc6)C4C(C)C)CCCC5)C1C(C)C)CCCC3)C(C)C.c1c(cccc1C)C
• 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: 16.4016 ± 0.0006 Å
• b: 7.9236 ± 0.0002 Å
• c: 21.2919 ± 0.0007 Å
• α: 90°
• β: 98.009 ± 0.003°
• γ: 90°
• Cell volume: 2740.1 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No