Information card for entry 4032701

Structure parameters

• Formula: C44 H56 Cl6 N6 O6
• Calculated formula: C44 H56 Cl6 N6 O6
• SMILES: ClC(Cl)Cl.O=C1CN(Cc2ccccc2)C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN(C(=O)CN1C(C)C)Cc1ccccc1)C(C)C)Cc1ccccc1)C(C)C.ClC(Cl)Cl
• Title of publication: Cyclic Peptoids as Mycotoxin Mimics: An Exploration of Their Structural and Biological Properties.
• Authors of publication: D'Amato, Assunta; Volpe, Raffaele; Vaccaro, Maria Carmela; Terracciano, Stefania; Bruno, Ines; Tosolini, Massimo; Tedesco, Consiglia; Pierri, Giovanni; Tecilla, Paolo; Costabile, Chiara; Della Sala, Giorgio; Izzo, Irene; De Riccardis, Francesco
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 17
• Pages of publication: 8848 - 8863
• a: 16.373 ± 0.003 Å
• b: 17.935 ± 0.002 Å
• c: 18.38 ± 0.003 Å
• α: 90°
• β: 114.773 ± 0.003°
• γ: 90°
• Cell volume: 4900.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1733
• Residual factor for significantly intense reflections: 0.0888
• Weighted residual factors for significantly intense reflections: 0.2278
• Weighted residual factors for all reflections included in the refinement: 0.3026
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No