Information card for entry 4029479

Structure parameters

• Formula: C37 H37 F3 N6 O6
• Calculated formula: C37 H37 F3 N6 O6
• SMILES: Fc1c(n2nnc(c3cc(C(=O)OCC(C)C)cc(c3F)c3nnn(c3)c3c(F)ccc(c3)C(=O)OCC(C)C)c2)cc(cc1)C(=O)OCC(C)C
• Title of publication: Aromatic triazole foldamers induced by C-h···x (x = f, cl) intramolecular hydrogen bonding.
• Authors of publication: Shang, Jie; Gallagher, Nolan M.; Bie, Fusheng; Li, Qiaolian; Che, Yanke; Wang, Ying; Jiang, Hua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 11
• Pages of publication: 5134 - 5144
• a: 9.6484 ± 0.0019 Å
• b: 13.075 ± 0.003 Å
• c: 28.303 ± 0.006 Å
• α: 90°
• β: 98.2 ± 0.03°
• γ: 90°
• Cell volume: 3534 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1483
• Residual factor for significantly intense reflections: 0.1041
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No