Information card for entry 4117361

Structure parameters

• Formula: C13 H15 N O6
• Calculated formula: C13 H15 N O6
• SMILES: O1C(=O)[C@@H]2[C@@H](N([C@@H](C2)C(=O)OCC)C(=O)OC)[C@@H]1C#C.O1C(=O)[C@H]2[C@H](N([C@H](C2)C(=O)OCC)C(=O)OC)[C@H]1C#C
• Title of publication: Enantioselective Total Synthesis of (-)-Acetylaranotin, a Dihydrooxepine Epidithiodiketopiperazine
• Authors of publication: Julian A. Codelli; Angela L. A. Puchlopek; Sarah E. Reisman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 1930 - 1933
• a: 6.9163 ± 0.0003 Å
• b: 20.5882 ± 0.0008 Å
• c: 9.3847 ± 0.0003 Å
• α: 90°
• β: 95.402 ± 0.002°
• γ: 90°
• Cell volume: 1330.39 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 2.394
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No