Information card for entry 1550223

Structure parameters

• Formula: C27 H25 N2 O
• Calculated formula: C27 H25 N2 O
• SMILES: O[C@@H]1[C@]2(c3[nH]c4c(cccc4)c3c3c([C@H]2C(Nc2c1cccc2)(C)C)cccc3)C.O[C@H]1[C@@]2(c3[nH]c4c(cccc4)c3c3c([C@@H]2C(Nc2c1cccc2)(C)C)cccc3)C
• 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: 9.3848 ± 0.0005 Å
• b: 17.3334 ± 0.0008 Å
• c: 12.7967 ± 0.0006 Å
• α: 90°
• β: 94.091 ± 0.002°
• γ: 90°
• Cell volume: 2076.34 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No