Information card for entry 1511851

Structure parameters

• Formula: C36.25 H54 F3 N8 O6.25
• Calculated formula: C36.25 H54 F3 N8 O6.25
• Title of publication: Efficient construction of proline-containing β-turn mimetic cyclic tetrapeptides via CuAAC macrocyclization.
• Authors of publication: Chouhan, Gagan; James, Keith
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 1206 - 1209
• a: 15.0672 ± 0.0003 Å
• b: 15.6539 ± 0.0004 Å
• c: 17.4818 ± 0.0004 Å
• α: 97.737 ± 0.001°
• β: 99.263 ± 0.001°
• γ: 97.544 ± 0.001°
• Cell volume: 3982.82 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No