Information card for entry 7126622

Structure parameters

• Formula: C81 H113 Br N19 O10
• Calculated formula: C81 H113 Br N18 O11
• SMILES: Brc1ccc(cc1)NC(=O)N[C@H](CNC(=O)N[C@@H]1C2(NC(=O)N[C@H](CNC(=O)N[C@@H]3C4(NC(=O)N[C@H](CNC(=O)N[C@@H]5C6(NC(=O)N[C@H](CNC(=O)N[C@@H]7C8(NC(=O)NCCC(=O)OCc9ccccc9)CCC(C7)CC8)C)CCC(C5)CC6)Cc5ccccc5)CCC(C3)CC4)C)CCC(C1)CC2)Cc1ccccc1
• Title of publication: A bicyclic unit reversal to stabilize the 12/14-helix in mixed homochiral oligoureas.
• Authors of publication: Milbeo, Pierre; Simon, Matthieu; Didierjean, Claude; Wenger, Emmanuel; Aubert, Emmanuel; Martinez, Jean; Amblard, Muriel; Calmès, Monique; Legrand, Baptiste
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 57
• Pages of publication: 7921 - 7924
• a: 11.7593 ± 0.0003 Å
• b: 11.7593 ± 0.0003 Å
• c: 63.07 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8721.4 ± 0.5 ų
• Cell temperature: 114.6 ± 0.3 K
• Ambient diffraction temperature: 114.6 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No