Information card for entry 4106084

Structure parameters

• Formula: C26.5 H25 Cl3 N4 O4 S2
• Calculated formula: C26.5 H25 Cl3 N4 O4 S2
• SMILES: S1S[C@]2(N(C(=O)[C@@]31N(C2=O)[C@@H]1Nc2ccccc2[C@]1(c1c[nH]c2c1cccc2)[C@H]3OC(=O)C)C)C.S1S[C@@]2(N(C(=O)[C@]31N(C2=O)[C@H]1Nc2ccccc2[C@@]1(c1c[nH]c2c1cccc2)[C@@H]3OC(=O)C)C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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: 17.4546 ± 0.0011 Å
• b: 11.202 ± 0.0007 Å
• c: 29.432 ± 0.0019 Å
• α: 90°
• β: 105.571 ± 0.0008°
• γ: 90°
• Cell volume: 5543.5 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0703
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No