Information card for entry 4034007

Structure parameters

• Formula: C16 H17 N O3 S
• Calculated formula: C16 H17 N O3 S
• SMILES: S(=O)(=O)(N1[C@H]2[C@H]3CCC[C@@H]([C@@H]1C=C2)C3=O)c1ccccc1
• Title of publication: Electronic Donation or Steric Contraction: A Spectroscopic and Structural Analysis of Medium-Sized Constrained Rings for Potential Long-Range Hyperconjugation.
• Authors of publication: Lee, Robert; Bashrum, Bryan; Cagle, Ethan C.; Walters, Jillian; Massey, Jake; Zanghi, Monica; Birchfield, Carolyn; French, David; Joy, Jessica; Dos Passos Gomes, Gabriel; Wiget, Paul A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 9897 - 9906
• a: 15.819 ± 0.0005 Å
• b: 6.6125 ± 0.0002 Å
• c: 13.7597 ± 0.0005 Å
• α: 90°
• β: 103.292 ± 0.002°
• γ: 90°
• Cell volume: 1400.75 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0557
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No