Information card for entry 4119924

Structure parameters

• Formula: C23 H33 N O9
• Calculated formula: C23 H33 N O9
• SMILES: O1C[C@H]2C(=O)N([C@]2([C@H](OC(=O)OC(C)(C)C)[C@H]1CC(=O)OCC)C#CC)C(=O)OC(C)(C)C.O1C[C@@H]2C(=O)N([C@@]2([C@@H](OC(=O)OC(C)(C)C)[C@@H]1CC(=O)OCC)C#CC)C(=O)OC(C)(C)C
• Title of publication: Total Synthesis of (\±)-Gelsemoxonine
• Authors of publication: Stefan Diethelm; Erick M. Carreira
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8500 - 8503
• a: 9.9057 ± 0.001 Å
• b: 10.7324 ± 0.0011 Å
• c: 12.5346 ± 0.0014 Å
• α: 108.396 ± 0.003°
• β: 93.92 ± 0.004°
• γ: 101.374 ± 0.003°
• Cell volume: 1227.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No