Information card for entry 4028927

Structure parameters

• Formula: C33 H34 N4 O6
• Calculated formula: C33 H34 N4 O6
• SMILES: N1(C(=O)[C@]([C@@H](C=C1c1ccccc1)c1ccccc1)(c1ccccc1)NC(=O)CNC(=O)CC)CC(=O)NCC(=O)OC.N1(C(=O)[C@@]([C@H](C=C1c1ccccc1)c1ccccc1)(c1ccccc1)NC(=O)CNC(=O)CC)CC(=O)NCC(=O)OC
• Title of publication: Synthesis of Conformationally Constrained Peptidomimetics using Multicomponent Reactions
• Authors of publication: Scheffelaar, Rachel; Nijenhuis, Roel A. Klein; Paravidino, Monica; Lutz, Martin; Spek, Anthony L.; Ehlers, Andreas W.; de Kanter, Frans J. J.; Groen, Marinus B.; Orru, Romano V. A.; Ruijter, Eelco
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 660 - 668
• a: 9.3373 ± 0.0001 Å
• b: 19.3871 ± 0.0003 Å
• c: 16.8614 ± 0.0003 Å
• α: 90°
• β: 103.728 ± 0.0009°
• γ: 90°
• Cell volume: 2965.11 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No