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Information card for entry 4038224
Preview
Coordinates | 4038224.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H13 Br2 N O4 |
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Calculated formula | C12 H13 Br2 N O4 |
Title of publication | Synthesis of 3-Hydroxyisoindolin-1-ones Through 1, 4-Dioxane-Mediated Hydroxylhydrative aza-Cyclization of 2-Alkynylbenzamide in Water. |
Authors of publication | Liu, Renzhi; Yang, Min; Xie, Wenlin; Dong, Wenbi; Zhou, Hongwei; Yadav, Sarita; Potkin, Vladimir Ivanovich; Qiu, Guanyinsheng |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2020 |
a | 12.5491 ± 0.0015 Å |
b | 8.3129 ± 0.0009 Å |
c | 26.875 ± 0.004 Å |
α | 90° |
β | 102.001 ± 0.012° |
γ | 90° |
Cell volume | 2742.3 ± 0.6 Å3 |
Cell temperature | 298.15 K |
Ambient diffraction temperature | 298.15 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/c 1 |
Hall space group symbol | -I 2yc |
Residual factor for all reflections | 0.0842 |
Residual factor for significantly intense reflections | 0.0638 |
Weighted residual factors for significantly intense reflections | 0.1576 |
Weighted residual factors for all reflections included in the refinement | 0.1779 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation probe | x-ray |
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/4038224.html
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Users of the data should acknowledge the original authors of the
structural data.