Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243804
Preview
| Coordinates | 2243804.cif |
|---|---|
| Structure factors | 2243804.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(Benzo[<i>d</i>]thiazol-6-yl)-3-bromobenzamide |
|---|---|
| Formula | C14 H9 Br N2 O S |
| Calculated formula | C14 H9 Br N2 O S |
| SMILES | c1(cc(Br)ccc1)C(=O)Nc1ccc2ncsc2c1 |
| Title of publication | Different patterns of supramolecular aggregation in three amides containing <i>N</i>-(benzo[<i>d</i>]thiazolyl) substituents |
| Authors of publication | Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 5 |
| Pages of publication | 504 - 511 |
| a | 24.221 ± 0.001 Å |
| b | 4.9481 ± 0.0003 Å |
| c | 10.9981 ± 0.0006 Å |
| α | 90° |
| β | 95.371 ± 0.005° |
| γ | 90° |
| Cell volume | 1312.31 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1173 |
| Weighted residual factors for all reflections included in the refinement | 0.1231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264036 (current) | 2021-04-10 | cif/ hkl/ Adding structures of 2243804, 2243805, 2243806 via cif-deposit CGI script. |
2243804.cif 2243804.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.