Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206868
Preview
Coordinates | 7206868.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 5-bromo-aspirin (form II) |
---|---|
Chemical name | 2-acetyloxy-5-bromobenzoic acid |
Formula | C9 H7 Br O4 |
Calculated formula | C9 H7 Br O4 |
SMILES | Brc1ccc(OC(=O)C)c(c1)C(=O)O |
Title of publication | Influence of impurities on the crystallisation of 5-X-aspirin and 5-X-aspirin anhydride polymorphs (X = Cl, Br, Me) |
Authors of publication | Solanko, Katarzyna A.; Bond., Andrew D. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 23 |
Pages of publication | 6991 |
a | 5.094 ± 0.0002 Å |
b | 17.8642 ± 0.0007 Å |
c | 10.6736 ± 0.0004 Å |
α | 90° |
β | 98.935 ± 0.002° |
γ | 90° |
Cell volume | 959.51 ± 0.06 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0242 |
Residual factor for significantly intense reflections | 0.0203 |
Weighted residual factors for significantly intense reflections | 0.0498 |
Weighted residual factors for all reflections included in the refinement | 0.0516 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
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/7206868.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.