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Information card for entry 2229362
Preview
| Coordinates | 2229362.cif |
|---|---|
| Structure factors | 2229362.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4- carbaldehyde <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime |
|---|---|
| Formula | C22 H19 Cl N4 O2 S |
| Calculated formula | C22 H19 Cl N4 O2 S |
| SMILES | s1c(CO/N=C/c2c(nn(c3ccccc3)c2Oc2ccc(cc2)C)C)cnc1Cl |
| Title of publication | (<i>E</i>)-3-Methyl-5-(4-methylphenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-[(2-chloro-1,3-thiazol-5-yl)methyl]oxime |
| Authors of publication | Dai, Hong; Zhang, Yu-Ting; Shi, Yu-Jun; Zhang, Wen-Wen; Shen, Yong-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o727 |
| a | 8.114 ± 0.003 Å |
| b | 11.452 ± 0.004 Å |
| c | 12.494 ± 0.004 Å |
| α | 102.7 ± 0.006° |
| β | 107.885 ± 0.006° |
| γ | 93.634 ± 0.007° |
| Cell volume | 1067.1 ± 0.6 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1135 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.099 |
| Weighted residual factors for all reflections included in the refinement | 0.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229362.cif 2229362.hkl |
| 181214 | 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 2/22/93. |
2229362.cif 2229362.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. |
2229362.cif 2229362.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229362.cif 2229362.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. | 2229362.cif 2229362.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229362.cif 2229362.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229362.cif 2229362.hkl |
| 17408 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229362 via cif-deposit CGI script. |
2229362.cif |
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Users of the data should acknowledge the original authors of the
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