Information card for entry 1502923

Structure parameters

• Common name: 10025a
• Formula: C18 H17 N O2 S
• Calculated formula: C18 H17 N O2 S
• SMILES: S(=O)(=O)(C(C#N)(CC=C)c1ccccc1)c1ccc(cc1)C
• Title of publication: A divergent mechanistic course of Pd(0)-catalyzed aza-Claisen rearrangement and aza-Rautenstrauch-type cyclization of N-allyl ynamides.
• Authors of publication: Dekorver, Kyle A.; Hsung, Richard P.; Lohse, Andrew G.; Zhang, Yu
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1840 - 1843
• a: 8.5547 ± 0.0009 Å
• b: 10.0913 ± 0.0011 Å
• c: 11.0298 ± 0.0012 Å
• α: 62.869 ± 0.001°
• β: 70.922 ± 0.001°
• γ: 79.74 ± 0.001°
• Cell volume: 800.39 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No