Information card for entry 4107473

Structure parameters

• Formula: C13 H23 N O4 S
• Calculated formula: C13 H23 N O4 S
• SMILES: S(=O)(=O)(OC)[O-].[N+]12(CCCCC(=CC(=C1)C)C2C)C
• Title of publication: The Stereoselective Formation of Bicyclic Enamines with Bridgehead Unsaturation via Tandem C-H Bond Activation/Alkenylation/Electrocyclization
• Authors of publication: Sirilata Yotphan; Robert G. Bergman; Jonathan A. Ellman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2452 - 2453
• a: 14.091 ± 0.001 Å
• b: 6.769 ± 0.0006 Å
• c: 15.09 ± 0.001 Å
• α: 90°
• β: 97.922 ± 0.001°
• γ: 90°
• Cell volume: 1425.58 ± 0.19 ų
• Cell temperature: 163.2 K
• Number of distinct elements: 5
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.877
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No