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Information card for entry 2227751
Preview
| Coordinates | 2227751.cif |
|---|---|
| Structure factors | 2227751.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-(4,5,6,7- tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone |
|---|---|
| Formula | C19 H22 N4 O3 S |
| Calculated formula | C19 H22 N4 O3 S |
| SMILES | s1ccc2c1CCN(C2)C(=O)CN1CCN(CC1)c1ccc(N(=O)=O)cc1 |
| Title of publication | 1-[4-(4-Nitrophenyl)piperazin-1-yl]-2-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)ethanone |
| Authors of publication | Mu, Shuai; Yang, Miao; Liu, Deng-Ke; Liu, Chang-Xiao |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2762 |
| a | 6.1315 ± 0.0007 Å |
| b | 8.8552 ± 0.001 Å |
| c | 17.025 ± 0.002 Å |
| α | 84.101 ± 0.008° |
| β | 83.385 ± 0.009° |
| γ | 74.635 ± 0.006° |
| Cell volume | 882.89 ± 0.18 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.0316 |
| Weighted residual factors for significantly intense reflections | 0.0823 |
| Weighted residual factors for all reflections included in the refinement | 0.0875 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181198 (current) | 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 2/22/77. |
2227751.cif 2227751.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. |
2227751.cif 2227751.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227751.cif 2227751.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. | 2227751.cif 2227751.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227751.cif 2227751.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227751.cif 2227751.hkl |
| 4788 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227751 via cif-deposit CGI script. |
2227751.cif |
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Users of the data should acknowledge the original authors of the
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