Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243743
Preview
| Coordinates | 2243743.cif |
|---|---|
| Structure factors | 2243743.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-{[(<i>E</i>)-(7-Methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one |
|---|---|
| Formula | C20 H19 N3 O4 |
| Calculated formula | C20 H19 N3 O4 |
| SMILES | O(c1cc(cc2OCOc12)/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1)C |
| Title of publication | Synthesis and structure of 4-{[(<i>E</i>)-(7-methoxy-1,3-benzodioxol-5-yl)methylidene]amino}-1,5-dimethyl-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-3-one |
| Authors of publication | Arderne, Charmaine; Fotsing, Marthe Carine Djuide; Ndinteh, Derek Tantoh |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 2 |
| Pages of publication | 200 - 203 |
| a | 33.888 ± 0.004 Å |
| b | 14.9497 ± 0.0018 Å |
| c | 8.2021 ± 0.001 Å |
| α | 90° |
| β | 94.447 ± 0.004° |
| γ | 90° |
| Cell volume | 4142.8 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1126 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1462 |
| Weighted residual factors for all reflections included in the refinement | 0.1607 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261323 (current) | 2021-01-30 | cif/ hkl/ Adding structures of 2243743 via cif-deposit CGI script. |
2243743.cif 2243743.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.