Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4038225
Preview
Coordinates | 4038225.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H11 Br2 N O4 |
---|---|
Calculated formula | C11 H11 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 | 14.974 ± 0.003 Å |
b | 6.769 ± 0.0006 Å |
c | 14.617 ± 0.002 Å |
α | 90° |
β | 117.79 ± 0.02° |
γ | 90° |
Cell volume | 1310.7 ± 0.4 Å3 |
Cell temperature | 298.15 K |
Ambient diffraction temperature | 298.15 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1513 |
Residual factor for significantly intense reflections | 0.0621 |
Weighted residual factors for significantly intense reflections | 0.0885 |
Weighted residual factors for all reflections included in the refinement | 0.114 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
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/4038225.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.