Information card for entry 4109470

Structure parameters

• Formula: C31 H30 N2 O6
• Calculated formula: C33.842 H30 N2 O6
• SMILES: [C@]1(C(=O)N2CCc3cc(c(cc3[C@H]2C1)OC(=O)C)OC(=O)C)(Cc1ccccc1)NC(=O)c1ccc(cc1)C.CCCCCC.[C@@]1(C(=O)N2CCc3cc(c(cc3[C@@H]2C1)OC(=O)C)OC(=O)C)(Cc1ccccc1)NC(=O)c1ccc(cc1)C
• 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: 12.9652 ± 0.0009 Å
• b: 8.1963 ± 0.0006 Å
• c: 26.6271 ± 0.0018 Å
• α: 90°
• β: 93.3 ± 0.002°
• γ: 90°
• Cell volume: 2824.9 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No