Information card for entry 4104176

Structure parameters

• Formula: C21 H28 N2 O5
• Calculated formula: C21 H28 N2 O5
• SMILES: N(NC(=O)OC(C)(C)C)([C@@H]1C=C[C@H]2Oc3c(cccc3)[C@@H]12)C(=O)OC(C)(C)C.N(NC(=O)OC(C)(C)C)([C@H]1C=C[C@@H]2Oc3c(cccc3)[C@H]12)C(=O)OC(C)(C)C
• Title of publication: Palladium Catalyzed Tandem Ring Opening-Ring Closing Reaction of Diazabicyclic Alkenes: A Facile One Pot Strategy for Cyclopentannulation of Heterocycles
• Authors of publication: Jubi John; Indu U.; Eringathodi Suresh; K. V. Radhakrishnan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5042 - 5043
• a: 11.853 ± 0.004 Å
• b: 19.502 ± 0.007 Å
• c: 9.979 ± 0.003 Å
• α: 90°
• β: 106.351 ± 0.007°
• γ: 90°
• Cell volume: 2213.4 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1741
• Residual factor for significantly intense reflections: 0.1168
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.235
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No