Information card for entry 1511849

Structure parameters

• Formula: C32.5 H47.625 N8 O5.6875
• Calculated formula: C32.5 H47.625 N8 O5.6875
• 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: 15.6976 ± 0.0007 Å
• b: 25.2314 ± 0.001 Å
• c: 35.5709 ± 0.0017 Å
• α: 90°
• β: 94.636 ± 0.003°
• γ: 90°
• Cell volume: 14042.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1237
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2341
• Weighted residual factors for all reflections included in the refinement: 0.2691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No