Information card for entry 4122151

Structure parameters

• Common name: 13280a
• Formula: C21 H20 N2 O5 S
• Calculated formula: C21 H20 N2 O5 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C(=C\C)\C1=CCCC1=O)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: 15.2876 ± 0.0006 Å
• b: 10.0354 ± 0.0004 Å
• c: 13.8347 ± 0.0005 Å
• α: 90°
• β: 114.866 ± 0.002°
• γ: 90°
• Cell volume: 1925.71 ± 0.13 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No