Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243768
Preview
| Coordinates | 2243768.cif |
|---|---|
| Structure factors | 2243768.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3'-Methyl-5'-(2-methylphenoxy)-1'-phenyl-5-(thiophen-2-yl)-3,4-dihydro-1'<i>H</i>,2<i>H</i>-3,4'-bipyrazole-2-carbothioamide |
|---|---|
| Formula | C25 H23 N5 O S2 |
| Calculated formula | C25 H23 N5 O S2 |
| Title of publication | Reduced 3,4'-bipyrazoles carrying thiophene and thiazole substituents: structures of two intermediates and two products |
| Authors of publication | Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 4 |
| Pages of publication | 335 - 340 |
| a | 8.6269 ± 0.0007 Å |
| b | 9.8418 ± 0.0009 Å |
| c | 14.9 ± 0.001 Å |
| α | 90.588 ± 0.007° |
| β | 106.162 ± 0.008° |
| γ | 101.441 ± 0.007° |
| Cell volume | 1188.05 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1333 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 262792 (current) | 2021-03-06 | cif/ hkl/ Adding structures of 2243768, 2243769, 2243770, 2243771 via cif-deposit CGI script. |
2243768.cif 2243768.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.