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Information card for entry 1550222
Preview
Coordinates | 1550222.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H28 N2 O2 |
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Calculated formula | C27 H28 N2 O2 |
SMILES | OCc1c(N[C@H]2[C@]3([C@@H]4ON(c5c4cccc5)C([C@H]3c3c2cccc3)(C)C)C)cccc1.OCc1c(N[C@@H]2[C@@]3([C@H]4ON(c5c4cccc5)C([C@@H]3c3c2cccc3)(C)C)C)cccc1 |
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 | 7.5024 ± 0.0014 Å |
b | 9.4863 ± 0.0017 Å |
c | 15.949 ± 0.003 Å |
α | 93.783 ± 0.005° |
β | 95.871 ± 0.005° |
γ | 109.707 ± 0.005° |
Cell volume | 1056.9 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0505 |
Residual factor for significantly intense reflections | 0.0421 |
Weighted residual factors for significantly intense reflections | 0.102 |
Weighted residual factors for all reflections included in the refinement | 0.1087 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1550222.html
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Users of the data should acknowledge the original authors of the
structural data.