Information card for entry 4024529

Structure parameters

• Formula: C108 H138 Br6 N12 O24
• Calculated formula: C54 H69 Br3 N6 O12
• SMILES: Brc1ccc(cc1)[C@H]1OCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@]1(CCO[C@@H]1c1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@]1(CCO[C@@H]1c1ccc(Br)cc1)C(=O)N[C@@H](C(C)C)C(=O)OC
• Title of publication: Stable Right- and Left-Handed Peptide Helices containing Cα-Tetrasubstituted α-Amino Acids
• Authors of publication: Andreas A. Grauer; Chiara Cabrele; Manfred Zabel; Burkhard König
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3718 - 3726
• a: 14.5166 ± 0.0001 Å
• b: 28.6529 ± 0.0002 Å
• c: 15.3841 ± 0.0001 Å
• α: 90°
• β: 104.305 ± 0.001°
• γ: 90°
• Cell volume: 6200.5 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No