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Information card for entry 2232630
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| Coordinates | 2232630.cif |
|---|---|
| Structure factors | 2232630.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-Methyl-3-trifluoromethyl-5-[(3-chlorophenyl)sulfanyl]-1<i>H</i>-pyrazole-4- carbaldehyde <i>O</i>-(4-chlorobenzoyl)oxime |
|---|---|
| Formula | C19 H12 Cl2 F3 N3 O2 S |
| Calculated formula | C19 H12 Cl2 F3 N3 O2 S |
| SMILES | Clc1cccc(Sc2n(nc(c2C=NOC(=O)c2ccc(Cl)cc2)C(F)(F)F)C)c1 |
| Title of publication | 1-Methyl-3-trifluoromethyl-5-[(3-chlorophenyl)sulfanyl]-1<i>H</i>-pyrazole-4-carbaldehyde <i>O</i>-(4-chlorobenzoyl)oxime |
| Authors of publication | Dai, Hong; Zhang, Hai-Jun; Shi, Lei; Luo, Kun-Peng; Shi, Yu-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3343 |
| a | 8.1405 ± 0.0016 Å |
| b | 18.68 ± 0.004 Å |
| c | 13.737 ± 0.003 Å |
| α | 90° |
| β | 96.1 ± 0.03° |
| γ | 90° |
| Cell volume | 2077.1 ± 0.8 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0655 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.1261 |
| Weighted residual factors for all reflections included in the refinement | 0.1374 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| 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. |
2232630.cif 2232630.hkl |
| 181248 | 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 2/23/26. |
2232630.cif 2232630.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. |
2232630.cif 2232630.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232630.cif 2232630.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. | 2232630.cif 2232630.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232630.cif 2232630.hkl |
| 31503 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232630 via cif-deposit CGI script. |
2232630.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.