Information card for entry 4021592

Structure parameters

• Formula: C38 H35 F3 N2 O7 S
• Calculated formula: C38 H35 F3 N2 O7 S
• SMILES: S(=O)(=O)(Oc1c(N(C(=O)C2=C(C[C@H]3OC(O[C@@H]3C2)(C)C)C(=O)N(c2ccccc2)Cc2ccccc2)Cc2ccccc2)cccc1)C(F)(F)F.S(=O)(=O)(Oc1c(N(C(=O)C2=C(C[C@@H]3OC(O[C@H]3C2)(C)C)C(=O)N(c2ccccc2)Cc2ccccc2)Cc2ccccc2)cccc1)C(F)(F)F
• Title of publication: Diastereoselection in the Formation of Spirocyclic Oxindoles 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: 2587 - 2599
• a: 17.3671 ± 0.0006 Å
• b: 9.9897 ± 0.0004 Å
• c: 21.4536 ± 0.0008 Å
• α: 90°
• β: 107.871 ± 0.001°
• γ: 90°
• Cell volume: 3542.4 ± 0.2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• 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: 0.0752
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No