Information card for entry 4118784

Structure parameters

• Formula: C18 H18 N2 O4
• Calculated formula: C18 H18 N2 O4
• SMILES: O[C@H]1C=CC=C2[C@@H]1N1[C@@H](C2)C(=O)N2[C@H](C1=O)CC1=CC=C[C@H](O)[C@@H]21
• 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: 23.0261 ± 0.0018 Å
• b: 7.022 ± 0.0006 Å
• c: 10.1269 ± 0.0008 Å
• α: 90°
• β: 102.844 ± 0.001°
• γ: 90°
• Cell volume: 1596.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No