Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231957
Preview
| Coordinates | 2231957.cif |
|---|---|
| Structure factors | 2231957.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-(1,3-Benzothiazol-2-yl)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol- 3(2<i>H</i>)-one |
|---|---|
| Formula | C18 H15 N3 O S |
| Calculated formula | C18 H15 N3 O S |
| SMILES | s1c2ccccc2nc1C1C(=O)N(N(C=1C)C)c1ccccc1 |
| Title of publication | 4-(1,3-Benzothiazol-2-yl)-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
| Authors of publication | Chakib, Imane; Zerzouf, Abdelfettah; Rodi, Youssef Kandri; Essassi, El Mokhtar; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2700 |
| a | 8.7428 ± 0.0002 Å |
| b | 25.7551 ± 0.0005 Å |
| c | 6.966 ± 0.0001 Å |
| α | 90° |
| β | 97.46 ± 0.001° |
| γ | 90° |
| Cell volume | 1555.27 ± 0.05 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 | 0.0805 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1313 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2231957.cif 2231957.hkl |
| 201979 | 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. |
2231957.cif 2231957.hkl |
| 181241 | 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 2/23/19. |
2231957.cif 2231957.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. |
2231957.cif 2231957.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231957.cif 2231957.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. | 2231957.cif 2231957.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231957.cif 2231957.hkl |
| 29243 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231957 via cif-deposit CGI script. |
2231957.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.