Information card for entry 4129416

Structure parameters

• Common name: 13310b
• Formula: C23 H28 N2 O5 S
• Calculated formula: C23 H28 N2 O5 S
• SMILES: S(=O)(=O)(N1CC[C@@]23CCCC[C@@H]2C(=O)[C@H]2CCCC=C1[C@@]32C)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1CC[C@]23CCCC[C@H]2C(=O)[C@@H]2CCCC=C1[C@]32C)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: 17.2847 ± 0.0013 Å
• b: 10.7604 ± 0.0008 Å
• c: 11.6974 ± 0.0009 Å
• α: 90°
• β: 99.408 ± 0.005°
• γ: 90°
• Cell volume: 2146.3 ± 0.3 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: 0.0449
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No