Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2238037
Preview
| Coordinates | 2238037.cif |
|---|---|
| Structure factors | 2238037.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 | Cc1ccc(cc1)n1ncc(c1N)c1ccc2c(c1)OCO2 |
| Title of publication | 4-(2<i>H</i>-1,3-Benzodioxol-5-yl)-1-(4-methylphenyl)-1<i>H</i>-pyrazol-5-amine |
| Authors of publication | Gajera, Nilesh N.; Patel, Mukesh C.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o736 - o737 |
| a | 9.769 ± 0.0007 Å |
| b | 10.425 ± 0.0007 Å |
| c | 14.283 ± 0.001 Å |
| α | 96.626 ± 0.002° |
| β | 91.903 ± 0.002° |
| γ | 91.164 ± 0.002° |
| Cell volume | 1443.67 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71069 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. |
2238037.cif 2238037.hkl |
| 181302 | 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 2/23/80. |
2238037.cif 2238037.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. |
2238037.cif 2238037.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238037.cif 2238037.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238037.cif 2238037.hkl |
| 86747 | 2013-07-11 | cif/ Adding structures of 2238037 via cif-deposit CGI script. |
2238037.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.