Information card for entry 4021595

Structure parameters

• Formula: C20 H21 N O4
• Calculated formula: C20 H21 N O4
• SMILES: O=C1N(c2ccccc2[C@@]21C=C[C@@H](O)[C@H](O)C2)Cc1ccccc1.O.O=C1N(c2ccccc2[C@]21C=C[C@H](O)[C@@H](O)C2)Cc1ccccc1.O
• 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: 17.154 ± 0.002 Å
• b: 11.0034 ± 0.0015 Å
• c: 9.1402 ± 0.0013 Å
• α: 90°
• β: 99.719 ± 0.002°
• γ: 90°
• Cell volume: 1700.5 ± 0.4 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1469
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No