Information card for entry 4119923

Structure parameters

• Formula: C23 H31 N O8
• Calculated formula: C23 H31 N O8
• SMILES: O1[C@@H]2[C@H](OC(=O)OC(C)(C)C)[C@]3(N([C@@H](C=C2C(=O)OC)[C@H]3C1)C(=O)OC(C)(C)C)C#CC.O1[C@H]2[C@@H](OC(=O)OC(C)(C)C)[C@@]3(N([C@H](C=C2C(=O)OC)[C@@H]3C1)C(=O)OC(C)(C)C)C#CC
• 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: 15.4759 ± 0.001 Å
• b: 12.6368 ± 0.0008 Å
• c: 12.476 ± 0.0008 Å
• α: 90°
• β: 100.839 ± 0.003°
• γ: 90°
• Cell volume: 2396.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.657
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No