Information card for entry 7118032

Structure parameters

• Chemical name: 11
• Formula: C32 H34 N4 O5
• Calculated formula: C32 H34 N4 O5
• SMILES: O=C1N(NC(=O)C[C@H]1NC(=O)OCC1c2c(c3c1cccc3)cccc2)[C@H](C(=O)NCC(C)C)Cc1ccccc1
• Title of publication: Beta-Strand mimics based on tetrahydropyridazinedione (tpd) peptide stitching
• Authors of publication: Chang Won Kang; Matthew P. Sarnowski; Sujeewa Ranatunga; Lukasz Wojtas; Rainer S. Metcalf; Wayne C. Guida; Juan R. Del Valle
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 16259
• a: 11.0349 ± 0.0003 Å
• b: 14.8582 ± 0.0003 Å
• c: 17.2323 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2825.39 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0312
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No