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Information card for entry 2234557
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| Coordinates | 2234557.cif |
|---|---|
| Structure factors | 2234557.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1-(4,5,6,7-Tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)-2-{4-[3- (trifluoromethyl)phenyl]piperazin-1-yl}ethanone |
|---|---|
| Formula | C20 H22 F3 N3 O S |
| Calculated formula | C20 H22 F3 N3 O S |
| SMILES | s1ccc2CN(CCc12)C(=O)CN1CCN(CC1)c1cccc(c1)C(F)(F)F |
| Title of publication | 1-(4,5,6,7-Tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)-2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethanone |
| Authors of publication | Zhi, Shuang; Zheng, Guo; Liu, Ying; Liu, Deng-Ke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1293 |
| a | 32.692 ± 0.006 Å |
| b | 6.3772 ± 0.0011 Å |
| c | 18.215 ± 0.003 Å |
| α | 90° |
| β | 92.985 ± 0.002° |
| γ | 90° |
| Cell volume | 3792.4 ± 1.1 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0421 |
| Residual factor for significantly intense reflections | 0.0324 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2234557.cif 2234557.hkl |
| 181267 | 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 2/23/45. |
2234557.cif 2234557.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. |
2234557.cif 2234557.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234557.cif 2234557.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. | 2234557.cif 2234557.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234557.cif 2234557.hkl |
| 60027 | 2012-06-14 | cif/ Adding structures of 2234557 via cif-deposit CGI script. |
2234557.cif |
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Users of the data should acknowledge the original authors of the
structural data.