Information card for entry 4027629

Structure parameters

• Formula: C27 H47 N5 O8
• Calculated formula: C27 H47 N5 O8
• SMILES: C1[C@H]([C@@](CCCN1C(=O)OCC=C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(C)C)NC(=O)C)C.C(=O)(C)OCC
• Title of publication: Azepane Quaternary Amino Acids As Effective Inducers of 310Helix Conformations
• Authors of publication: Diego Núñez-Villanueva; Lourdes Infantes; M. Teresa García-López; Rosario González-Muñiz; Mercedes Martín-Martínez
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9833 - 9839
• a: 8.6864 ± 0.0005 Å
• b: 17.6725 ± 0.0012 Å
• c: 20.2622 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3110.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No