Information card for entry 7153790

Structure parameters

• Formula: C20 H36 N6 O5
• Calculated formula: C20 H36 N6 O5
• SMILES: C(C)(C)(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC(C)(C)C)N=N#N
• Title of publication: Conformational analysis of helical aminoisobutyric acid (Aib) oligomers bearing C-terminal ester Schellman motifs.
• Authors of publication: Pike, Sarah J.; Raftery, James; Webb, Simon J.; Clayden, Jonathan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 4124 - 4131
• a: 11.2952 ± 0.0007 Å
• b: 12.9363 ± 0.0009 Å
• c: 18.6722 ± 0.0012 Å
• α: 108.58 ± 0.003°
• β: 96.72 ± 0.003°
• γ: 104.173 ± 0.003°
• Cell volume: 2450.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No