Information card for entry 4033227

Structure parameters

• Formula: C31 H39 N3 O10
• Calculated formula: C31 H39 N3 O10
• SMILES: O(C(C)(C)C)C(=O)n1cc(c2c1cccc2)C[C@]12NC(=O)[C@@]3(N(C2=O)CCC3)[C@@H]([C@H]1C(=O)OC)C(=O)OC.O=C(OCC)C.O(C(C)(C)C)C(=O)n1cc(c2c1cccc2)C[C@@]12NC(=O)[C@]3(N(C2=O)CCC3)[C@H]([C@@H]1C(=O)OC)C(=O)OC.O=C(OCC)C
• Title of publication: Further Investigation of the Intermolecular Diels-Alder Cycloaddition for the Synthesis of Bicyclo[2.2.2]diazaoctane Alkaloids.
• Authors of publication: Perkins, Jonathan C.; Wang, Xiye; Pike, Robert D.; Scheerer, Jonathan R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13656 - 13662
• a: 11.4375 ± 0.0003 Å
• b: 13.0457 ± 0.0003 Å
• c: 21.164 ± 0.0005 Å
• α: 90°
• β: 102.68 ± 0.001°
• γ: 90°
• Cell volume: 3080.87 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No