Information card for entry 4118782

Structure parameters

• Formula: C20 H20 N2 O2 S4
• Calculated formula: C20 H20 N2 O2 S4
• SMILES: S1SSS[C@]2(N(C(=O)[C@@]1(N(C2=O)C)Cc1ccccc1)C)Cc1ccccc1.S1SSS[C@@]2(N(C(=O)[C@]1(N(C2=O)C)Cc1ccccc1)C)Cc1ccccc1
• Title of publication: Synthesis and Biological Evaluation of Epidithio-, Epitetrathio-, and bis-(Methylthio)diketopiperazines: Synthetic Methodology, Enantioselective Total Synthesis of Epicoccin G, 8,8'-epi-ent-Rostratin B, Gliotoxin, Gliotoxin G, Emethallicin E, and Haematocin and Discovery of New Antiviral and Antimalarial Agents
• Authors of publication: K. C. Nicolaou; Min Lu; Sotirios Totokotsopoulos; Philipp Heretsch; Denis Giguère; Ya-Ping Sun; David Sarlah; Thu H. Nguyen; Ian C. Wolf; Donald F. Smee; Craig W. Day; Selina Bopp; Elizabeth A. Winzeler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 17320 - 17332
• a: 9.2084 ± 0.0005 Å
• b: 30.7322 ± 0.0018 Å
• c: 7.3395 ± 0.0004 Å
• α: 90°
• β: 96.773 ± 0.001°
• γ: 90°
• Cell volume: 2062.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No