Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237492
Preview
| Coordinates | 2237492.cif |
|---|---|
| Structure factors | 2237492.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-2-carboxylate |
|---|---|
| Formula | C14 H14 Br N O5 |
| Calculated formula | C14 H14 Br N O5 |
| SMILES | CCOC(=O)Nc1c(oc2c1cc(Br)cc2)C(=O)OCC |
| Title of publication | Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-2-carboxylate |
| Authors of publication | Karunakar, Prashantha; Krishnamurthy, V.; Girija, C. R.; Krishna, V.; Vaidya, V. P.; Yamuna, A. J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o342 |
| a | 14.196 ± 0.0007 Å |
| b | 4.805 ± 0.0002 Å |
| c | 22.128 ± 0.001 Å |
| α | 90° |
| β | 90.653 ± 0.001° |
| γ | 90° |
| Cell volume | 1509.29 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0886 |
| Weighted residual factors for all reflections included in the refinement | 0.1023 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237492.cif 2237492.hkl |
| 181296 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/74. |
2237492.cif 2237492.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237492.cif 2237492.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237492.cif 2237492.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237492.cif 2237492.hkl |
| 78784 | 2013-04-02 | cif/ Adding structures of 2237492 via cif-deposit CGI script. |
2237492.cif |
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.