Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237772
Preview
| Coordinates | 2237772.cif |
|---|---|
| Structure factors | 2237772.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(4-Bromophenyl)-<i>N</i>-(pyrazin-2-yl)acetamide |
|---|---|
| Formula | C12 H10 Br N3 O |
| Calculated formula | C12 H10 Br N3 O |
| SMILES | O=C(Nc1cnccn1)Cc1ccc(cc1)Br |
| Title of publication | 2-(4-Bromophenyl)-<i>N</i>-(pyrazin-2-yl)acetamide |
| Authors of publication | Nayak, Prakash S.; Narayana, B.; Jasinski, Jerry P.; Yathirajan, H. S.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o891 |
| a | 10.6804 ± 0.0004 Å |
| b | 7.5196 ± 0.0003 Å |
| c | 29.1355 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2339.94 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0397 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181299 (current) | 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 2/23/77. |
2237772.cif 2237772.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. |
2237772.cif 2237772.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. |
2237772.cif 2237772.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237772.cif 2237772.hkl |
| 86436 | 2013-07-11 | cif/ Adding structures of 2237772 via cif-deposit CGI script. |
2237772.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.