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Information card for entry 4038852
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Coordinates | 4038852.cif |
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Original paper (by DOI) | HTML |
Formula | C15 H11 Br O2 |
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Calculated formula | C15 H11 Br O2 |
Title of publication | TfOH-Catalyzed Cascade C-H Activation/Lactonization of Phenols with alpha-Aryl-alpha-Diazoesters: Rapid Access to alpha-Aryl Benzofuranones. |
Authors of publication | Hu, Sha; Lu, Zuolin; Liu, Minjie; Xu, Hanlin; Wu, Jiale; Chen, Fener |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2020 |
a | 9.5102 ± 0.0005 Å |
b | 8.4541 ± 0.0005 Å |
c | 16.722 ± 0.0009 Å |
α | 90° |
β | 104.133 ± 0.002° |
γ | 90° |
Cell volume | 1303.76 ± 0.13 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0349 |
Residual factor for significantly intense reflections | 0.0322 |
Weighted residual factors for significantly intense reflections | 0.0835 |
Weighted residual factors for all reflections included in the refinement | 0.0861 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 1.34138 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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256899 (current) | 2020-10-02 | cif/ Adding structures of 4038852 via cif-deposit CGI script. |
4038852.cif |
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