Information card for entry 4109468

Structure parameters

• Formula: C24 H26 N2 O4 S
• Calculated formula: C24 H26 N2 O4 S
• SMILES: S1C[C@H](N2C(=O)[C@](C[C@H]12)(Cc1ccccc1)NC(=O)c1ccc(cc1)C)C(=O)OCC
• Title of publication: Solid-Phase Synthesis of Multiple Classes of Peptidomimetics from Versatile Resin-Bound Aldehyde Intermediates
• Authors of publication: William L. Scott; Jacek G. Martynow; John C. Huffman; Martin J. O'Donnell
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7077 - 7088
• a: 9.5196 ± 0.0005 Å
• b: 14.0844 ± 0.0008 Å
• c: 16.2632 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2180.5 ± 0.2 ų
• Cell temperature: 121 ± 2 K
• Ambient diffraction temperature: 121 ± 2 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: 0.0331
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No