Information card for entry 7152921

Structure parameters

• Formula: C47 H58 N6 O8
• Calculated formula: C47 H58 N6 O8
• SMILES: c1(ccccc1)COC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(c1ccccc1)(c1ccccc1)O
• Title of publication: Diastereotopic fluorine substituents as (19)F NMR probes of screw-sense preference in helical foldamers.
• Authors of publication: Pike, Sarah J.; De Poli, Matteo; Zawodny, Wojciech; Raftery, James; Webb, Simon J.; Clayden, Jonathan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 3168 - 3176
• a: 13.0719 ± 0.0016 Å
• b: 11.4964 ± 0.0014 Å
• c: 15.273 ± 0.002 Å
• α: 90°
• β: 102.562 ± 0.003°
• γ: 90°
• Cell volume: 2240.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1104
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.691
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No