Information card for entry 4024531

Structure parameters

• Formula: C22 H31 Br N2 O6
• Calculated formula: C22 H31 Br N2 O6
• SMILES: Brc1ccc(cc1)[C@@H]1OCC[C@]1(NC(=O)OC(C)(C)C)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: 6.18536 ± 0.00006 Å
• b: 17.91432 ± 0.00012 Å
• c: 21.0806 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2335.87 ± 0.03 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: 0.0311
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No