Information card for entry 7224714

Structure parameters

• Chemical name: Piv-Gly-L-Pro-SAnt-NH-IBu
• Formula: C22 H34 N4 O5 S
• Calculated formula: C22 H34 N4 O5 S
• SMILES: S(=O)(=O)(NCC(C)C)c1c(NC(=O)[C@H]2N(C(=O)CNC(=O)C(C)(C)C)CCC2)cccc1
• Title of publication: Residue dependent hydrogen bonding preferences in orthanilic acid-based short peptide β-turn motifs
• Authors of publication: Jedhe, Ganesh S.; Vijayadas, Kuruppanthara N.; Kotmale, Amol; Sangtani, Ekta; Shinde, Dinesh R.; Gonnade, Rajesh G.; Rajamohanan, Pattuparambil R.; Sanjayan, G. J.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.074 ± 0.003 Å
• b: 9.322 ± 0.002 Å
• c: 12.53 ± 0.003 Å
• α: 90°
• β: 107.562 ± 0.014°
• γ: 90°
• Cell volume: 1233.2 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No