Information card for entry 1507858

Structure parameters

• Common name: 12081s
• Formula: C35 H34 N2 O4 S2
• Calculated formula: C35 H34 N2 O4 S2
• SMILES: S(=O)(=O)(/N=C1/[C@]2([C@H](N(S(=O)(=O)c3ccc(cc3)C)C[C@@H]1[C@H]2c1ccccc1)c1ccccc1)CC=C)c1ccc(cc1)C.S(=O)(=O)(/N=C1/[C@@]2([C@@H](N(S(=O)(=O)c3ccc(cc3)C)C[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: 22.784 ± 0.003 Å
• b: 11.0292 ± 0.0013 Å
• c: 29.49 ± 0.005 Å
• α: 90°
• β: 104.934 ± 0.001°
• γ: 90°
• Cell volume: 7160.2 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No