Information card for entry 7153788

Structure parameters

• Formula: C12 H22 N4 O3
• Calculated formula: C12 H22 N4 O3
• SMILES: C(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: 9.2345 ± 0.0001 Å
• b: 10.4403 ± 0.0001 Å
• c: 15.8938 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.34 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0265
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No