Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240053
Preview
| Coordinates | 2240053.cif |
|---|---|
| Structure factors | 2240053.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(4-Chlorophenyl)-2-oxoethyl 3-bromobenzoate |
|---|---|
| Formula | C15 H10 Br Cl O3 |
| Calculated formula | C15 H10 Br Cl O3 |
| SMILES | c1(cc(ccc1)Br)C(=O)OCC(=O)c1ccc(cc1)Cl |
| Title of publication | Crystal structure of 2-(4-chlorophenyl)-2-oxoethyl 3-bromobenzoate |
| Authors of publication | Khan, Imtiaz; Ibrar, Aliya; Hameed, Shahid; White, Jonathan M.; Simpson, Jim |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | 301 - 304 |
| a | 6.6797 ± 0.0003 Å |
| b | 10.0238 ± 0.0004 Å |
| c | 10.7851 ± 0.0005 Å |
| α | 90.98 ± 0.004° |
| β | 107.573 ± 0.004° |
| γ | 92.138 ± 0.003° |
| Cell volume | 687.64 ± 0.05 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0303 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0616 |
| Weighted residual factors for all reflections included in the refinement | 0.0638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240053.cif 2240053.hkl |
| 181900 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240053.cif 2240053.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240053.cif 2240053.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240053.cif 2240053.hkl |
| 125117 | 2014-10-09 | cif/ hkl/ Adding structures of 2240053 via cif-deposit CGI script. |
2240053.cif 2240053.hkl |
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.