Information card for entry 7126621

Structure parameters

• Formula: C49 H65 Br N10 O7
• Calculated formula: C49 H65 Br N10 O7
• 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)NCCC(=O)OCc5ccccc5)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: 10.0071 ± 0.0002 Å
• b: 10.6965 ± 0.0002 Å
• c: 12.3292 ± 0.0003 Å
• α: 90.333 ± 0.002°
• β: 103.664 ± 0.002°
• γ: 108.641 ± 0.002°
• Cell volume: 1210.36 ± 0.05 ų
• Cell temperature: 105 ± 1 K
• Ambient diffraction temperature: 105 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No