Information card for entry 1507035

Structure parameters

• Chemical name: (20E,1S,4R,7S,10S,13R,16S)-4,13-dibenzyl-7,8,16,17- di(propane-1,3-diyl)-2,5,8,11,14,17-hexaaza- bicyclo[8.8.4]docos-20-ene-3,6,9,12,15,18-hexaone
• Formula: C36 H52 N6 O11
• Calculated formula: C36 H52 N6 O11
• Title of publication: Synthesis and structure of symmetrical bicyclic hexapeptides bridged by metathesis reaction.
• Authors of publication: Giovannoni, Jérôme; Didierjean, Claude; Durand, Philippe; Marraud, Michel; Aubry, André; Renaut, Patrice; Martinez, Jean; Amblard, Muriel
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3449 - 3452
• a: 13.408 ± 0.001 Å
• b: 15.869 ± 0.001 Å
• c: 9.591 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2040.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No