Information card for entry 4110696

Structure parameters

• Formula: C29 H37 N3 O8
• Calculated formula: C29 H37 N3 O8
• SMILES: O=C(OC(C)(C)C)n1c2ccccc2c(c1)C[C@]12NC(=O)[C@@]3(N(C2=O)CCC3)C[C@H]1C(=O)OC.O=C(OCC)C
• Title of publication: Enantioselective Total Synthesis of Avrainvillamide and the Stephacidins
• Authors of publication: Phil S. Baran; Benjamin D. Hafensteiner; Narendra B. Ambhaikar; Carlos A. Guerrero; John D. Gallagher
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 8678 - 8693
• a: 13.869 ± 0.003 Å
• b: 7.4858 ± 0.0015 Å
• c: 14.598 ± 0.003 Å
• α: 90°
• β: 103.32 ± 0.03°
• γ: 90°
• Cell volume: 1474.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2418
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No