Information card for entry 4021596

Structure parameters

• Formula: C31 H29 N O5
• Calculated formula: C31 H29 N O5
• SMILES: N1(C(=O)[C@@]2(C(=C[C@H]3OC(O[C@@H]3C2)(C)C)C(=O)OCc2ccccc2)c2c1cccc2)Cc1ccccc1.N1(C(=O)[C@]2(C(=C[C@@H]3OC(O[C@H]3C2)(C)C)C(=O)OCc2ccccc2)c2c1cccc2)Cc1ccccc1
• Title of publication: Diastereoselection in the Formation of Contiguous Quaternary Carbon Stereocenters by the Intramolecular Heck Reaction
• Authors of publication: Larry E. Overman; Donald A. Watson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2600 - 2608
• a: 14.2781 ± 0.0006 Å
• b: 7.141 ± 0.0003 Å
• c: 25.8872 ± 0.001 Å
• α: 90°
• β: 102.004 ± 0.001°
• γ: 90°
• Cell volume: 2581.74 ± 0.18 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0795
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No