Information card for entry 7054595

Structure parameters

• Formula: C39 H55 Cl6 N5 O8
• Calculated formula: C39 H55 Cl6 N5 O8
• Title of publication: Participation of non-aminoisobutyric acid (Aib) residues in the 310helical conformation of Aib-rich foldamers: a solid state study
• Authors of publication: Pike, Sarah J.; Boddaert, Thomas; Raftery, James; Webb, Simon J.; Clayden, Jonathan
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 5
• Pages of publication: 3288
• a: 11.307 ± 0.0004 Å
• b: 13.8002 ± 0.0004 Å
• c: 17.341 ± 0.0005 Å
• α: 70.683 ± 0.002°
• β: 73.734 ± 0.002°
• γ: 71.237 ± 0.002°
• Cell volume: 2371.71 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1562
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No