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Information card for entry 4122840
Preview
Coordinates | 4122840.cif |
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Original paper (by DOI) | HTML |
Formula | C17 H14 Br N O3 |
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Calculated formula | C17 H14 Br N O3 |
SMILES | Brc1c2ccccc2c(=O)n2c1CO[C@@]1([C@H]2CC(=O)C=C1)C.Brc1c2ccccc2c(=O)n2c1CO[C@]1([C@@H]2CC(=O)C=C1)C |
Title of publication | Tunable Arylative Cyclization of 1,6-Enynes Triggered by Rhodium(III)-Catalyzed C-H Activation. |
Authors of publication | Fukui, Yuki; Liu, Ping; Liu, Qiang; He, Zhi-Tao; Wu, Nuo-Yi; Tian, Ping; Lin, Guo-Qiang |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 44 |
Pages of publication | 15607 - 15614 |
a | 12.17 ± 0.003 Å |
b | 16.366 ± 0.004 Å |
c | 7.4816 ± 0.0018 Å |
α | 90° |
β | 101.97 ± 0.005° |
γ | 90° |
Cell volume | 1457.7 ± 0.6 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0454 |
Residual factor for significantly intense reflections | 0.035 |
Weighted residual factors for significantly intense reflections | 0.0819 |
Weighted residual factors for all reflections included in the refinement | 0.0868 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4122840.html
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