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Information card for entry 2233160
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| Coordinates | 2233160.cif |
|---|---|
| Structure factors | 2233160.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-2-cyano-1-(3-methyl-1-vinyl- 1<i>H</i>-pyrazol-5-yl)vinyl 2,2-dimethylpropanoate |
|---|---|
| Formula | C24 H29 N3 O2 |
| Calculated formula | C24 H29 N3 O2 |
| SMILES | O(/C(=C(C#N)\c1ccc(cc1)C(C)(C)C)c1n(nc(c1)C)C=C)C(=O)C(C)(C)C |
| Title of publication | (<i>E</i>)-2-(4-<i>tert</i>-Butylphenyl)-2-cyano-1-(3-methyl-1-vinyl-1<i>H</i>-pyrazol-5-yl)vinyl 2,2-dimethylpropanoate |
| Authors of publication | Yang, Guiqiu; Wang, Yang; Yu, Haibo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o64 |
| a | 12.0056 ± 0.0016 Å |
| b | 19.283 ± 0.003 Å |
| c | 20.183 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4672.4 ± 1.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0719 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1303 |
| Weighted residual factors for all reflections included in the refinement | 0.1479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233160.cif 2233160.hkl |
| 181253 | 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 2/23/31. |
2233160.cif 2233160.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. |
2233160.cif 2233160.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233160.cif 2233160.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. | 2233160.cif 2233160.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233160.cif 2233160.hkl |
| 32219 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233160 via cif-deposit CGI script. |
2233160.cif |
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Users of the data should acknowledge the original authors of the
structural data.