Information card for entry 7158451

Structure parameters

• Formula: C19 H28 N2 O6 S
• Calculated formula: C19 H28 N2 O6 S
• SMILES: S(=O)(=O)(N1C[C@H](C(=O)OC)[C@H](NC(=O)OC(C)(C)C)CC1)c1ccc(cc1)C
• Title of publication: Effect of a <i>cis</i>-4-aminopiperidine-3-carboxylic acid (<i>cis</i>-APiC) residue on mixed-helical folding of unnatural peptides.
• Authors of publication: Choi, Sunglim; Shim, Jihyun; Kang, Philjae; Choi, Soo Hyuk
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 3
• Pages of publication: 613 - 618
• a: 11.3198 ± 0.0004 Å
• b: 16.1408 ± 0.0004 Å
• c: 12.8871 ± 0.0006 Å
• α: 90°
• β: 112.596 ± 0.0009°
• γ: 90°
• Cell volume: 2173.86 ± 0.14 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 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: 0.0597
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No