Information card for entry 4118783

Structure parameters

• Formula: C13 H16 N2 O4
• Calculated formula: C13 H16 N2 O4
• SMILES: O[C@H]1C=CC=C2[C@@H]1N1[C@@H](C2)C(=O)N([C@H](C1=O)CO)C
• 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: 8.5502 ± 0.0006 Å
• b: 7.5474 ± 0.0006 Å
• c: 9.7027 ± 0.0007 Å
• α: 90°
• β: 95.337 ± 0.001°
• γ: 90°
• Cell volume: 623.42 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No