Information card for entry 7153596

Structure parameters

• Formula: C34 H53 N7 O9 S
• Calculated formula: C34 H53 N7 O9 S
• SMILES: c1(ccccc1)COC(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCC(=S)NC(C)(C)C(=O)OC
• Title of publication: Thionoglycine as a multifunctional spectroscopic reporter of screw-sense preference in helical foldamers.
• Authors of publication: De Poli, Matteo; Clayden, Jonathan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 836 - 843
• a: 9.5005 ± 0.0002 Å
• b: 14.2234 ± 0.0003 Å
• c: 15.3975 ± 0.0003 Å
• α: 89.612 ± 0.002°
• β: 84.675 ± 0.001°
• γ: 78.797 ± 0.002°
• Cell volume: 2032.06 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No