Information card for entry 1507859

Structure parameters

• Common name: 12085a
• Formula: C22 H29 N O3 S
• Calculated formula: C22 H29 N O3 S
• SMILES: S(=O)(=O)(/N=C\1[C@@]2([C@@H](OC[C@@H]2C1)C1CCCCC1)CC=C)c1ccc(cc1)C.S(=O)(=O)(/N=C\1[C@]2([C@H](OC[C@H]2C1)C1CCCCC1)CC=C)c1ccc(cc1)C
• Title of publication: An intramolecular [2 + 2] cycloaddition of ketenimines via palladium-catalyzed rearrangements of N-allyl-ynamides.
• Authors of publication: DeKorver, Kyle A.; Hsung, Richard P.; Song, Wang-Ze; Wang, Xiao-Na; Walton, Mary C.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3214 - 3217
• a: 8.6376 ± 0.0016 Å
• b: 10.4261 ± 0.0019 Å
• c: 11.464 ± 0.002 Å
• α: 83.918 ± 0.002°
• β: 83.558 ± 0.002°
• γ: 84.077 ± 0.002°
• Cell volume: 1015.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No