Information card for entry 1512184

Structure parameters

• Formula: C32 H36 N4 O4
• Calculated formula: C32 H36 N4 O4
• SMILES: O=C1N(CCC(=O)N(CC(=O)N(CCC(=O)N(C1)CC#C)[C@@H](C)c1ccccc1)CC#C)[C@@H](C)c1ccccc1
• Title of publication: Cyclic α,β-Tetrapeptoids: Sequence-Dependent Cyclization and Conformational Preference
• Authors of publication: Caumes, Cécile; Fernandes, Carlos; Roy, Olivier; Hjelmgaard, Thomas; Wenger, Emmanuel; Didierjean, Claude; Taillefumier, Claude; Faure, Sophie
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 3626
• a: 10.4508 ± 0.0014 Å
• b: 7.793 ± 0.0007 Å
• c: 16.9387 ± 0.0019 Å
• α: 90°
• β: 96.332 ± 0.007°
• γ: 90°
• Cell volume: 1371.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No