Information card for entry 4129417

Structure parameters

• Common name: 13273b
• Formula: C21 H20 N2 O5 S
• Calculated formula: C21 H20 N2 O5 S
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C1=C(C)[C@H]2C(=O)[C@@H]1CC2)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N(Cc1ccccc1)C1=C(C)[C@@H]2C(=O)[C@H]1CC2)c1ccc(N(=O)=O)cc1
• Title of publication: AlCl₃-Catalyzed Ring Expansion Cascades of Bicyclic Cyclobutenamides Involving Highly Strained Cis,Trans-Cycloheptadienone Intermediates.
• 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: 2015
• Journal volume: 137
• Journal issue: 16
• Pages of publication: 5596 - 5601
• a: 14.1052 ± 0.0004 Å
• b: 9.7605 ± 0.0003 Å
• c: 28.102 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3868.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No