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Information card for entry 2228365
Preview
| Coordinates | 2228365.cif |
|---|---|
| Structure factors | 2228365.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-1-(4-chloro-1-ethyl-3-methyl- 1<i>H</i>-pyrazol-5-yl)-2-cyanoethenyl 2,2-dimethylpropanoate |
|---|---|
| Formula | C24 H30 Cl N3 O2 |
| Calculated formula | C24 H30 Cl N3 O2 |
| SMILES | Clc1c(n(nc1C)CC)C(=C(C#N)\c1ccc(cc1)C(C)(C)C)\OC(=O)C(C)(C)C |
| Title of publication | (<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-1-(4-chloro-1-ethyl-3-methyl-1<i>H</i>-pyrazol-5-yl)-2-cyanoethenyl 2,2-dimethylpropanoate |
| Authors of publication | Xu, Man; Yu, Haibo; Li, Bin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3271 |
| a | 9.997 ± 0.002 Å |
| b | 9.563 ± 0.002 Å |
| c | 12.751 ± 0.003 Å |
| α | 90° |
| β | 95.008 ± 0.004° |
| γ | 90° |
| Cell volume | 1214.4 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0371 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0874 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
2228365.cif 2228365.hkl |
| 201978 | 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. |
2228365.cif 2228365.hkl |
| 181204 | 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 2/22/83. |
2228365.cif 2228365.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. |
2228365.cif 2228365.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228365.cif 2228365.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. | 2228365.cif 2228365.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228365.cif 2228365.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228365.cif 2228365.hkl |
| 5780 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228362, 2228363, 2228364, 2228365, 2228366, 2228367, 2228368, 2228369, 2228370, 2228371 via cif-deposit CGI script. |
2228365.cif |
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Users of the data should acknowledge the original authors of the
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