Information card for entry 7153792

Structure parameters

• Formula: C21 H39 N7 O7
• Calculated formula: C21 H39 N7 O7
• SMILES: C(C)(C)(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)OC)N=N#N.O
• 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: 11.3347 ± 0.0004 Å
• b: 16.1397 ± 0.0005 Å
• c: 16.8748 ± 0.0006 Å
• α: 62.527 ± 0.002°
• β: 85.251 ± 0.002°
• γ: 81.446 ± 0.002°
• Cell volume: 2708.1 ± 0.17 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: 0.0533
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No