Information card for entry 7112326

Structure parameters

• Common name: foldamers
• Formula: C18 H27 N3 O7 S
• Calculated formula: C18 H27 N3 O7 S
• SMILES: S(=O)(=O)(NC(C)(C)C(=O)OC)c1c(NC(=O)CNC(=O)OC(C)(C)C)cccc1
• Title of publication: Orthanilic acid-promoted reverse turn formation in peptides.
• Authors of publication: Kale, Sangram S.; Priya, Gowri; Kotmale, Amol S.; Gawade, Rupesh L.; Puranik, Vedavati G.; Rajamohanan, P. R.; Sanjayan, Gangadhar J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 22
• Pages of publication: 2222 - 2224
• a: 14.8435 ± 0.0006 Å
• b: 9.8421 ± 0.0004 Å
• c: 29.388 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4293.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108930
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No