Information card for entry 4106818

Structure parameters

• Formula: C22 H29 N O5
• Calculated formula: C22 H29 N O5
• SMILES: O(C)C(=O)CC[C@@H]1[C@@H]2C(=O)N3CCc4cc(OC)c(OC)cc4[C@H]3[C@@H]2CCC1.O(C)C(=O)CC[C@H]1[C@H]2C(=O)N3CCc4cc(OC)c(OC)cc4[C@@H]3[C@H]2CCC1
• Title of publication: Molecular Complexity via C-H Activation: A Dehydrogenative Diels-Alder Reaction
• Authors of publication: Erik M. Stang; M. Christina White
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14892 - 14895
• a: 10.4545 ± 0.0008 Å
• b: 13.0186 ± 0.001 Å
• c: 15.239 ± 0.0013 Å
• α: 88.953 ± 0.005°
• β: 75.935 ± 0.005°
• γ: 86.647 ± 0.005°
• Cell volume: 2008.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1097
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No