Information card for entry 4117364

Structure parameters

• Formula: C21 H23 N2 O9
• Calculated formula: C21 H23 N2 O9
• 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: 20.744 ± 0.004 Å
• b: 7.7389 ± 0.0015 Å
• c: 12.557 ± 0.003 Å
• α: 90°
• β: 97.41 ± 0.03°
• γ: 90°
• Cell volume: 1999 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0724
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 2.523
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No