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Information card for entry 2228853
Preview
| Coordinates | 2228853.cif |
|---|---|
| Structure factors | 2228853.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Bromopropyl 2-(2-chlorophenyl)-2-(4,5,6,7- tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)acetate |
|---|---|
| Formula | C18 H19 Br Cl N O2 S |
| Calculated formula | C18 H19 Br Cl N O2 S |
| SMILES | BrCCCOC(=O)C(N1CCc2sccc2C1)c1c(Cl)cccc1 |
| Title of publication | 3-Bromopropyl 2-(2-chlorophenyl)-2-(4,5,6,7-tetrahydrothieno[3,2-<i>c</i>]pyridin-5-yl)acetate |
| Authors of publication | Chen, Ji-Fang; Liu, Ying; Wang, Jing-Yang; Liu, Deng-Ke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | o221 |
| a | 8.5707 ± 0.0017 Å |
| b | 18.414 ± 0.004 Å |
| c | 12.206 ± 0.002 Å |
| α | 90° |
| β | 106.89 ± 0.03° |
| γ | 90° |
| Cell volume | 1843.3 ± 0.7 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0937 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
2228853.cif 2228853.hkl |
| 181209 | 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 2/22/88. |
2228853.cif 2228853.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. |
2228853.cif 2228853.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228853.cif 2228853.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. | 2228853.cif 2228853.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228853.cif 2228853.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228853.cif 2228853.hkl |
| 10074 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228853 via cif-deposit CGI script. |
2228853.cif |
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Users of the data should acknowledge the original authors of the
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