Information card for entry 4122153

Structure parameters

• Common name: 13322a
• Formula: C19 H20 N2 O4 S
• Calculated formula: C19 H20 N2 O4 S
• SMILES: S(=O)(=O)(N1CC[C@@H]2C[C@@]34C(=C[C@@]12C3=C)CCC4)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1CC[C@H]2C[C@]34C(=C[C@]12C3=C)CCC4)c1ccc(N(=O)=O)cc1
• Title of publication: Torquoselective ring opening of fused cyclobutenamides: evidence for a cis,trans-cyclooctadienone intermediate.
• Authors of publication: Wang, Xiao-Na; Krenske, Elizabeth H.; Johnston, Ryne C.; Houk, K. N.; Hsung, Richard P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 28
• Pages of publication: 9802 - 9805
• a: 12.593 ± 0.002 Å
• b: 11.569 ± 0.003 Å
• c: 13.603 ± 0.003 Å
• α: 90°
• β: 116.52 ± 0.01°
• γ: 90°
• Cell volume: 1773.3 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No