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Information card for entry 2229210
Preview
| Coordinates | 2229210.cif |
|---|---|
| Structure factors | 2229210.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-[Bis(<i>p</i>-tolylsulfonyl)amino]-<i>N</i>-(4-chlorobenzyl)-6-(3,4- dichlorophenyl)thieno[2,3-<i>b</i>]pyridine-2-carboxamide |
|---|---|
| Formula | C35 H26 Cl3 N3 O5 S3 |
| Calculated formula | C35 H26 Cl3 N3 O5 S3 |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N(S(=O)(=O)c1ccc(cc1)C)c1c(sc2c1ccc(n2)c1ccc(c(c1)Cl)Cl)C(=O)NCc1ccc(cc1)Cl |
| Title of publication | 3-[Bis(<i>p</i>-tolylsulfonyl)amino]-<i>N</i>-(4-chlorobenzyl)-6-(3,4-dichlorophenyl)thieno[2,3-<i>b</i>]pyridine-2-carboxamide |
| Authors of publication | He, Hai-Yun; Li, Hong-Ze; Yang, Li |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o499 |
| a | 25.8238 ± 0.0008 Å |
| b | 9.1634 ± 0.0002 Å |
| c | 14.8366 ± 0.0005 Å |
| α | 90° |
| β | 102.314 ± 0.003° |
| γ | 90° |
| Cell volume | 3430.07 ± 0.18 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0735 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| 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. |
2229210.cif 2229210.hkl |
| 181213 | 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 2/22/92. |
2229210.cif 2229210.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. |
2229210.cif 2229210.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229210.cif 2229210.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. | 2229210.cif 2229210.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229210.cif 2229210.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229210.cif 2229210.hkl |
| 12296 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 2229210 via cif-deposit CGI script. |
2229210.cif |
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Users of the data should acknowledge the original authors of the
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