Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234945
Preview
| Coordinates | 2234945.cif |
|---|---|
| Structure factors | 2234945.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Ethyl-6-(4-fluorophenyl)-7<i>H</i>-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
|---|---|
| Formula | C12 H11 F N4 S |
| Calculated formula | C12 H11 F N4 S |
| SMILES | S1CC(=Nn2c1nnc2CC)c1ccc(F)cc1 |
| Title of publication | 3-Ethyl-6-(4-fluorophenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine |
| Authors of publication | Jeyaseelan, S.; Devarajegowda, H. C.; Sathishkumar, R.; D'souza, Agnes Sylvia; D'souza, Alphonsus |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 6 |
| Pages of publication | o1860 |
| a | 13.322 ± 0.003 Å |
| b | 13.017 ± 0.003 Å |
| c | 7.1912 ± 0.0016 Å |
| α | 90° |
| β | 105.308 ± 0.004° |
| γ | 90° |
| Cell volume | 1202.8 ± 0.5 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 | 0.0475 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1025 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234945.cif 2234945.hkl |
| 181271 | 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 2/23/49. |
2234945.cif 2234945.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. |
2234945.cif 2234945.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234945.cif 2234945.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234945.cif 2234945.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234945.cif 2234945.hkl |
| 61562 | 2012-07-05 | cif/ Adding structures of 2234945 via cif-deposit CGI script. |
2234945.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.