Information card for entry 7218261

Structure parameters

• Formula: C14 H26 N4 O8 S
• Calculated formula: C14 H26 N4 O8 S
• SMILES: COC(=O)[C@H](C)NC(=O)[C@H](C)NS(=O)(=O)N[C@@H](C)C(=O)N[C@@H](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: 4.9125 ± 0.0002 Å
• b: 9.3729 ± 0.0004 Å
• c: 12.3508 ± 0.0005 Å
• α: 110.316 ± 0.002°
• β: 90.313 ± 0.002°
• γ: 100.233 ± 0.001°
• Cell volume: 523.43 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0877
• 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