Information card for entry 7153789

Structure parameters

• Formula: C16 H29 N5 O4
• Calculated formula: C16 H29 N5 O4
• SMILES: C(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: 10.243 ± 0.0002 Å
• b: 10.7344 ± 0.0002 Å
• c: 17.94 ± 0.0004 Å
• α: 90°
• β: 97.2641 ± 0.0019°
• γ: 90°
• Cell volume: 1956.72 ± 0.07 ų
• Cell temperature: 150.06 ± 0.15 K
• Ambient diffraction temperature: 150.06 ± 0.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No