Information card for entry 4106083

Structure parameters

• Formula: C26 H24 N4 O5
• Calculated formula: C26 H24 N4 O5
• SMILES: N12C(=O)C(=O)N(C(=O)C2=C[C@@]2(c3c[nH]c4c3cccc4)[C@@H]1Nc1ccccc21)C.CC(=O)OCC
• Title of publication: Enantioselective Total Synthesis of (+)-Gliocladine C: Convergent Construction of Cyclotryptamine-Fused Polyoxopiperazines and a General Approach for Preparing Epidithiodioxopiperazines from Trioxopiperazine Precursors
• Authors of publication: John E. DeLorbe; Salman Y. Jabri; Steven M. Mennen; Larry E. Overman; Fang-Li Zhang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 6549 - 6552
• a: 9.3456 ± 0.0006 Å
• b: 10.2047 ± 0.0006 Å
• c: 12.7683 ± 0.0008 Å
• α: 90°
• β: 110.344 ± 0.0007°
• γ: 90°
• Cell volume: 1141.75 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No