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Information card for entry 4125940
Preview
Coordinates | 4125940.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H34 B N3 O2 S |
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Calculated formula | C27 H34 B N3 O2 S |
SMILES | S(=O)(=O)(N1C[C@@H]([C@@H](c2ccccc2)/C(=C\CC=C)C1)[BH2]=C1N(C)C=CN1C)c1ccc(cc1)C |
Title of publication | Radical Borylation/Cyclization Cascade of 1,6-Enynes for the Synthesis of Boron-Handled Hetero- and Carbocycles. |
Authors of publication | Ren, Shi-Chao; Zhang, Feng-Lian; Qi, Jing; Huang, Yun-Shuai; Xu, Ai-Qing; Yan, Hong-Yi; Wang, Yi-Feng |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2017 |
Journal volume | 139 |
Journal issue | 17 |
Pages of publication | 6050 - 6053 |
a | 9.4659 ± 0.0001 Å |
b | 8.507 ± 0.0001 Å |
c | 16.685 ± 0.0002 Å |
α | 90° |
β | 104.068 ± 0.001° |
γ | 90° |
Cell volume | 1303.29 ± 0.03 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0447 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.1281 |
Weighted residual factors for all reflections included in the refinement | 0.1291 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4125940.html
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Users of the data should acknowledge the original authors of the
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