Information card for entry 1507860

Structure parameters

• Common name: 12086a
• Formula: C28 H33 N O3 S
• Calculated formula: C28 H33 N O3 S
• SMILES: S(=O)(=O)(/N=C1/[C@]2([C@@H](OC[C@@H]1[C@H]2c1ccccc1)C1CCCCC1)CC=C)c1ccc(cc1)C.S(=O)(=O)(/N=C1/[C@@]2([C@H](OC[C@H]1[C@@H]2c1ccccc1)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: 9.3191 ± 0.0019 Å
• b: 10.877 ± 0.002 Å
• c: 13.873 ± 0.003 Å
• α: 82.233 ± 0.002°
• β: 70.521 ± 0.002°
• γ: 66.598 ± 0.002°
• Cell volume: 1216.7 ± 0.4 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: 0.073
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No