Information card for entry 4122806

Structure parameters

• Formula: C28 H25 N O5
• Calculated formula: C28 H25 N O5
• SMILES: O(C[C@H](OC)C[C@H](c1cc2ccccc2cc1)c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1.O(C[C@@H](OC)C[C@@H](c1cc2ccccc2cc1)c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1
• Title of publication: Stereospecific cross-coupling reactions of aryl-substituted tetrahydrofurans, tetrahydropyrans, and lactones.
• Authors of publication: Tollefson, Emily J.; Dawson, David D.; Osborne, Charlotte A.; Jarvo, Elizabeth R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14951 - 14958
• a: 16.686 ± 0.0008 Å
• b: 11.0565 ± 0.0005 Å
• c: 12.9454 ± 0.0006 Å
• α: 90°
• β: 105.515 ± 0.0006°
• γ: 90°
• Cell volume: 2301.26 ± 0.19 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 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: 0.0564
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No