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Information card for entry 1558807
Preview
Coordinates | 1558807.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H17 Br2 N O |
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Calculated formula | C18 H17 Br2 N O |
SMILES | Br[C@@]1([C@@H](Br)CN(C(=O)CC1)c1ccccc1)c1ccccc1.Br[C@]1([C@H](Br)CN(C(=O)CC1)c1ccccc1)c1ccccc1 |
Title of publication | Pd-catalyzed stereoselective tandem ring-opening amination/cyclization of vinyl gamma-lactones: Access to caprolactam diversity |
Authors of publication | Xie, Jianing; Li, Xuetong; Kleij, Arjan Willem |
Journal of publication | Chemical Science |
Year of publication | 2020 |
a | 13.0644 ± 0.001 Å |
b | 7.055 ± 0.0006 Å |
c | 17.3068 ± 0.0015 Å |
α | 90° |
β | 94.551 ± 0.002° |
γ | 90° |
Cell volume | 1590.1 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0545 |
Residual factor for significantly intense reflections | 0.04 |
Weighted residual factors for significantly intense reflections | 0.0923 |
Weighted residual factors for all reflections included in the refinement | 0.0979 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
255149 (current) | 2020-08-07 | cif/ Adding structures of 1558806, 1558807 via cif-deposit CGI script. |
1558807.cif |
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Users of the data should acknowledge the original authors of the
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