Information card for entry 7108234

Structure parameters

• Common name: foldamers
• Formula: C15 H20 N2 O5 S
• Calculated formula: C15 H20 N2 O5 S
• SMILES: s1ccc(NC(=O)[C@H]2N(C(=O)OC(C)(C)C)CCC2)c1C(=O)O
• Title of publication: Helical folding in heterogeneous foldamers without inter-residual backbone hydrogen-bonding
• Authors of publication: Gowri Priya; Amol Kotmale; Rupesh Gawade; Deepti Mishra; Sourav Pal; Vedavati Puranik; Pattuparambil Rajamohanan; Gangadhar J.Sanjayan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 8922
• a: 7.894 ± 0.0007 Å
• b: 10.947 ± 0.0009 Å
• c: 19.78 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1709.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No