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Information card for entry 2238163
Preview
| Coordinates | 2238163.cif |
|---|---|
| Structure factors | 2238163.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | (±)-3-(5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-benzofuran-1(3<i>H</i>)-one |
|---|---|
| Formula | C18 H15 N3 O2 |
| Calculated formula | C18 H15 N3 O2 |
| SMILES | O1C(c2c(C1=O)cccc2)c1c(nn(c2ccccc2)c1N)C |
| Title of publication | (±)-3-(5-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl)-2-benzofuran-1(3<i>H</i>)-one |
| Authors of publication | Moreno-Fuquen, Rodolfo; Castillo, Juan C.; Abonia, Rodrigo; Ellena, Javier; Tenorio, Juan C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1181 - o1182 |
| a | 10.0451 ± 0.0002 Å |
| b | 15.0631 ± 0.0005 Å |
| c | 12.2008 ± 0.0004 Å |
| α | 90° |
| β | 123.257 ± 0.002° |
| γ | 90° |
| Cell volume | 1543.75 ± 0.09 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 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 | 0.0926 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1452 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
2238163.cif 2238163.hkl |
| 181303 | 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 2/23/81. |
2238163.cif 2238163.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. |
2238163.cif 2238163.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. |
2238163.cif 2238163.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238163.cif 2238163.hkl |
| 87410 | 2013-08-27 | cif/ Adding structures of 2238163 via cif-deposit CGI script. |
2238163.cif |
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Users of the data should acknowledge the original authors of the
structural data.