Information card for entry 4024532

Structure parameters

• Formula: C39 H52.5 Br2 N4 O9.5
• Calculated formula: C78 H105 Br4 N8 O19
• 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)OC.OCC
• 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: 10.1949 ± 0.0001 Å
• b: 16.3634 ± 0.0001 Å
• c: 50.9856 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8505.58 ± 0.12 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No