Information card for entry 7153791

Structure parameters

• Formula: C17 H30 N6 O5
• Calculated formula: C17 H30 N6 O5
• SMILES: C(C)(C)(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC)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: 13.6156 ± 0.0004 Å
• b: 10.7583 ± 0.0003 Å
• c: 15.9339 ± 0.0005 Å
• α: 90°
• β: 114.869 ± 0.001°
• γ: 90°
• Cell volume: 2117.58 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No