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Information card for entry 4036122
Preview
Coordinates | 4036122.cif |
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Original paper (by DOI) | HTML |
Formula | C25 H17 Br Cl N O3 |
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Calculated formula | C25 H17 Br Cl N O3 |
SMILES | Brc1ccc(N2C3=CC(=O)OC3=C([C@H](O)[C@H]2c2ccc(Cl)cc2)c2ccccc2)cc1.Brc1ccc(N2C3=CC(=O)OC3=C([C@@H](O)[C@@H]2c2ccc(Cl)cc2)c2ccccc2)cc1 |
Title of publication | Base-promoted transannulation of heterocyclic enamines and 2,3-epoxypropan-1-ones: regio- and stereoselective synthesis of fused pyridines and pyrroles. |
Authors of publication | Yang, Zheng; Hao, Wen-Juan; Xu, Hai-Wei; Wang, Shu-Liang; Jiang, Bo; Li, Guigen; Tu, Shu-Jiang |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 5 |
Pages of publication | 2781 - 2789 |
a | 9.146 ± 0.0008 Å |
b | 10.6429 ± 0.0009 Å |
c | 12.1101 ± 0.0011 Å |
α | 77.659 ± 0.001° |
β | 88.687 ± 0.002° |
γ | 67.853 ± 0.001° |
Cell volume | 1064.43 ± 0.16 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0909 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.0928 |
Weighted residual factors for all reflections included in the refinement | 0.1114 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
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/4036122.html
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structural data.