Information card for entry 4029627

Structure parameters

• Formula: C23 H29 N5 O7
• Calculated formula: C23 H29 N5 O7
• SMILES: C(c1ccccc1)OC(=O)c1cn(C[C@H]2[C@H](C)OC(=O)N2C(=O)[C@H](C)NC(=O)OC(C)(C)C)nn1
• 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: 6.3618 ± 0.0004 Å
• b: 14.8963 ± 0.0013 Å
• c: 26.543 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2515.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No