Information card for entry 1516149

Structure parameters

• Chemical name: (2R,4aS,7aR,9R,11aS,14aR)-7a,14a-bis(benzyloxy)-2,9-dihydroxy-1,7a,8,9,11a,14a-hexahydropyrazino[1,2-a:4,5-a']diindole-6,13(2H,4aH)-dione
• Formula: C32.5 H31 Cl N2 O6
• Calculated formula: C32.5 H31 Cl N2 O6
• SMILES: ClCCl.O=C1N2C(=C[C@@]3(OCc4ccccc4)[C@@H]2C=C[C@H](O)C3)C(=O)N2C1=C[C@@]1(OCc3ccccc3)[C@@H]2C=C[C@H](O)C1
• Title of publication: An efficient synthesis strategy to the core structure of 6-5-6-5-6-membered epipolythiodiketopiperazines.
• Authors of publication: Zipfel, Hannes F.; Carreira, Erick M.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2854 - 2857
• a: 43.265 ± 0.002 Å
• b: 15.0547 ± 0.0007 Å
• c: 10.2366 ± 0.0004 Å
• α: 90°
• β: 93.976 ± 0.003°
• γ: 90°
• Cell volume: 6651.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No