Information card for entry 1550221

Structure parameters

• Formula: C28 H26 N2 O2
• Calculated formula: C28 H26 N2 O2
• SMILES: [C@@H]12c3ccccc3N(C(C)(C)[C@H]3c4cc(C)ccc4C(=N\c4ccccc4C=O)/[C@@]13C)O2.[C@H]12c3ccccc3N(C(C)(C)[C@@H]3c4cc(C)ccc4C(=N\c4ccccc4C=O)/[C@]13C)O2
• Title of publication: Gold-catalyzed (4+3)-Annulations of 2-Alkenyl-1-Alkynylbenzenes with Anthranils with Alkyne-Dependent Chemoselectivity: Skeletal Rearrangement versus Non-Rearrangement
• Authors of publication: Liu, Rai-Shung; Singh, RahulKumar Rajmani; Skaria, Manisha; Chen, Liang-Yu; Cheng, Mu-Jeng
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 21.9831 ± 0.0015 Å
• b: 13.325 ± 0.0011 Å
• c: 16.5868 ± 0.0014 Å
• α: 90°
• β: 112.177 ± 0.002°
• γ: 90°
• Cell volume: 4499.3 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.1198
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2224
• Weighted residual factors for all reflections included in the refinement: 0.2619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No