Information card for entry 7055758

Structure parameters

• Formula: C24 H29 N3 O6 S
• Calculated formula: C24 H29 N3 O6 S
• SMILES: s1c(c(NC(=O)CNC(=O)OC(C)(C)C)cc1)C(=O)N1[C@@H](CCC1)C(=O)OCc1ccccc1
• Title of publication: 3-Aminothiophenecarboxylic acid (3-Atc)-induced folding in peptides
• Authors of publication: Ingole, Tukaram S.; Kotmale, Amol S.; Gawade, Rupesh L.; Gonnade, Rajesh G.; Rajamohanan, Pattuparambil R.; Sanjayan, Gangadhar J.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9205
• a: 8.8665 ± 0.0003 Å
• b: 12.6487 ± 0.0005 Å
• c: 21.9234 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2458.7 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.033
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No