Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2202760
Preview
| Coordinates | 2202760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 4-Bromo-1,3-dimethylpyrazole-5-carboxylic acid methyl ester |
|---|---|
| Formula | C7 H9 Br N2 O2 |
| Calculated formula | C7 H9 Br N2 O2 |
| SMILES | Brc1c(nn(c1C(=O)OC)C)C |
| Title of publication | Methyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate |
| Authors of publication | Fangjun Huo; Caixia Yin; Wei Guo; Chizhong Xia; Pin Yang |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2003 |
| Journal volume | 59 |
| Pages of publication | o2013 - o2104 |
| a | 10.226 ± 0.002 Å |
| b | 11.207 ± 0.002 Å |
| c | 11.778 ± 0.002 Å |
| α | 80.75 ± 0.03° |
| β | 85.32 ± 0.03° |
| γ | 88.7 ± 0.03° |
| Cell volume | 1327.7 ± 0.5 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301803 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/20 Each referenced PubChem compound corresponds to the full crystal structure. |
2202760.cif |
| 277834 | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2202760.cif |
| 201973 | 2017-10-13 | cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2202760.cif |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2202760.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2202760.cif |
| 5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2202760.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2202760.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
2202760.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
2202760.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
2202760.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
2202760.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.