Information card for entry 7218258

Structure parameters

• Formula: C22 H42 N4 O8 S
• Calculated formula: C22 H42 N4 O8 S
• SMILES: S(=O)(=O)(N[C@H](C(=O)N[C@@H](C(C)C)C(=O)OC)C(C)C)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
• Title of publication: Peptide turns through just ‘one atom’! A sulfamide group nucleates folding and stabilizes new supramolecular topologies in short peptides
• Authors of publication: Gopinath, Pushparathinam; Ramkumar, Venkatachalam; Muraleedharan, Kannoth Manheri
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 45
• Pages of publication: 10371
• a: 15.675 ± 0.002 Å
• b: 18.849 ± 0.005 Å
• c: 19.855 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5866 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No