Information card for entry 4122152

Structure parameters

• Common name: 13158z
• Formula: C22 H22 N2 O5 S
• Calculated formula: C22 H22 N2 O5 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C1=C[C@]2(O)[C@H](C1=C)CCC2)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N(Cc1ccccc1)C1=C[C@@]2(O)[C@@H](C1=C)CCC2)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: 8.6141 ± 0.001 Å
• b: 20.396 ± 0.002 Å
• c: 12.2349 ± 0.0014 Å
• α: 90°
• β: 106.345 ± 0.002°
• γ: 90°
• Cell volume: 2062.7 ± 0.4 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: 0.0693
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No