Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7244746
Preview
Coordinates | 7244746.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 5-Fluoro-3-thiomorpholin-4-yl-2,1-benzoxaborol-1(3H)-ol |
---|---|
Formula | C11 H13 B F N O2 S |
Calculated formula | C11 H13 B F N O2 S |
Title of publication | Effect of substituents in novel bioactive tavaborole derivatives on intermolecular interactions hierarchy |
Authors of publication | Dąbrowska, Anna Maria; Adamczyk-Woźniak, Agnieszka; Madura, Izabela Dorota |
Journal of publication | CrystEngComm |
Year of publication | 2022 |
a | 9.032 ± 0.0003 Å |
b | 6.2712 ± 0.0003 Å |
c | 21.3774 ± 0.0009 Å |
α | 90° |
β | 99.42 ± 0.004° |
γ | 90° |
Cell volume | 1194.52 ± 0.09 Å3 |
Cell temperature | 293.15 K |
Ambient diffraction temperature | 293.15 K |
Number of distinct elements | 7 |
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 | 0.0572 |
Residual factor for significantly intense reflections | 0.0413 |
Weighted residual factors for significantly intense reflections | 0.0956 |
Weighted residual factors for all reflections included in the refinement | 0.1048 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
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/7244746.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.