Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241109
Preview
| Coordinates | 2241109.cif |
|---|---|
| Structure factors | 2241109.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4-(2<i>H</i>-1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5-amine |
|---|---|
| Formula | C17 H15 N3 O2 |
| Calculated formula | C17 H15 N3 O2 |
| SMILES | O1c2ccc(c3c(n(nc3)c3ccc(C)cc3)N)cc2OC1 |
| Title of publication | A monoclinic polymorph of 4-(2<i>H</i>-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5-amine |
| Authors of publication | Jotani, Mukesh M.; Gajera, Nilesh N.; Patel, Mukesh C.; Sung, Herman H. Y.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | 1121 - 1124 |
| a | 13.9652 ± 0.0003 Å |
| b | 10.6898 ± 0.0002 Å |
| c | 9.8459 ± 0.0002 Å |
| α | 90° |
| β | 109.844 ± 0.002° |
| γ | 90° |
| Cell volume | 1382.57 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0402 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241109.cif 2241109.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241109.cif 2241109.hkl |
| 158362 | 2015-09-26 | cif/ hkl/ Adding structures of 2241109 via cif-deposit CGI script. |
2241109.cif 2241109.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.