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Information card for entry 2228134
Preview
| Coordinates | 2228134.cif |
|---|---|
| Structure factors | 2228134.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-Allyl-4-(1,3-benzothiazol-2-yl)-5-methyl-2-phenyl- 1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
|---|---|
| Formula | C20 H17 N3 O S |
| Calculated formula | C20 H17 N3 O S |
| SMILES | C=CCn1n(c2ccccc2)c(=O)c(c1C)c1nc2c(s1)cccc2 |
| Title of publication | 1-Allyl-4-(1,3-benzothiazol-2-yl)-5-methyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one |
| Authors of publication | Chakib, Imane; Zerzouf, Abdelfettah; Zouihri, Hafid; Essassi, El Mokhtar; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2842 |
| a | 17.8734 ± 0.0005 Å |
| b | 10.4297 ± 0.0002 Å |
| c | 18.9578 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3534 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0849 |
| Residual factor for significantly intense reflections | 0.05 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1719 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228134.cif 2228134.hkl |
| 181202 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/81. |
2228134.cif 2228134.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228134.cif 2228134.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228134.cif 2228134.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228134.cif 2228134.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228134.cif 2228134.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228134.cif 2228134.hkl |
| 5171 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228134 via cif-deposit CGI script. |
2228134.cif |
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Users of the data should acknowledge the original authors of the
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