Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2229720
Preview
Coordinates | 2229720.cif |
---|---|
Structure factors | 2229720.hkl |
Original IUCr paper | HTML |
Common name | 2,3-Dibromo-3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sydnon-4-yl]propan-1-one |
---|---|
Chemical name | 4-[2,3-dibromo-3-(4-bromophenyl)propanoyl]-3-(4-methoxyphenyl)- 1,2,3-oxadiazol-3-ylium-5-olate |
Formula | C18 H13 Br3 N2 O4 |
Calculated formula | C18 H13 Br3 N2 O4 |
SMILES | Brc1ccc(cc1)[C@@H](Br)[C@@H](Br)C(=O)C1=N(=NOC1=O)c1ccc(OC)cc1.Brc1ccc(cc1)[C@H](Br)[C@H](Br)C(=O)C1=N(=NOC1=O)c1ccc(OC)cc1 |
Title of publication | 2,3-Dibromo-3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sydnon-4-yl]propan-1-one |
Authors of publication | Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 4 |
Pages of publication | o951 |
a | 7.8024 ± 0.0001 Å |
b | 24.0261 ± 0.0003 Å |
c | 10.8211 ± 0.0001 Å |
α | 90° |
β | 108.848 ± 0.001° |
γ | 90° |
Cell volume | 1919.76 ± 0.04 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0854 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.0879 |
Weighted residual factors for all reflections included in the refinement | 0.1009 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2229720.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.