Information card for entry 7220025

Structure parameters

• Chemical name: (1S,2R,3R,4R)-ethyl 2-((S)-2-aminopropanamido)-3- (benzylthio)bicyclo[2.2.1]heptane-2-carboxylate
• Formula: C20 H28 N2 O3 S
• Calculated formula: C20 H28 N2 O3 S
• SMILES: c1ccc(cc1)CS[C@H]1[C@@]([C@H]2CC[C@@H]1C2)(C(=O)OCC)NC(=O)[C@H](C)N
• Title of publication: Model peptides containing the 3-sulfanyl-norbornene amino acid, a conformationally constrained cysteine analogue effective inducer of 310-helix secondary structures
• Authors of publication: Clerici, Francesca; Ruffoni, Alessandro; Contini, Alessandro; Soave, Raffaella; Lo Presti, Leonardo; Esposto, Irene; nava, donatella; Pellegrino, Sara; Gelmi, Maria Luisa; maffucci, irene
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.545 ± 0.002 Å
• b: 13.276 ± 0.003 Å
• c: 13.627 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2088.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No