Information card for entry 4029628

Structure parameters

• Formula: C37 H45 N10 O11
• Calculated formula: C37 H45 N10 O11
• SMILES: C(c1ccccc1)OC(=O)c1cn(C[C@H]2[C@H](C)OC(=O)N2C(=O)[C@H](C)NC(=O)c2cn(C[C@H]3[C@H](C)OC(=O)N3C(=O)[C@H](C)NC(=O)OC(C)(C)C)nn2)nn1.c1ccccc1
• Title of publication: α,ε-Hybrid Foldamers with 1,2,3-Triazole Rings: Order versus Disorder.
• Authors of publication: Milli, Lorenzo; Larocca, Michele; Tedesco, Mattia; Castellucci, Nicola; Ghibaudi, Elena; Cornia, Andrea; Calvaresi, Matteo; Zerbetto, Francesco; Tomasini, Claudia
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 13
• Pages of publication: 5958 - 5969
• a: 11.3992 ± 0.0007 Å
• b: 9.8228 ± 0.0004 Å
• c: 19.0001 ± 0.0012 Å
• α: 90°
• β: 94.297 ± 0.002°
• γ: 90°
• Cell volume: 2121.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No