Information card for entry 7123945

Structure parameters

• Formula: C30 H50.5 N6 O11.25
• Calculated formula: C30 H50.5 N6 O11.25
• Title of publication: Conformationally Stable Peptide Macrocycles Assembled Using the Petasis Borono-Mannich Reaction
• Authors of publication: Yamaguchi, Akitake; Kaldas, Sherif J.; Appavoo, Solomon D.; Diaz, Diego B.; Yudin, Andrei K.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 17.991 ± 0.0006 Å
• b: 18.7343 ± 0.0007 Å
• c: 10.2558 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3456.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No