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Information card for entry 2228094
Preview
| Coordinates | 2228094.cif |
|---|---|
| Structure factors | 2228094.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | N,N'-Bis[(S)-1-methoxycarbonyl-2phenylethyl]-2,5-thiophenedicarboxamide |
|---|---|
| Chemical name | Dimethyl 3,3'-diphenyl-2,2'-[(<i>S</i>)-thiophene-2,5- diylbis(carbonylazanediyl)]dipropanoate |
| Formula | C26 H26 N2 O6 S |
| Calculated formula | C26 H26 N2 O6 S |
| SMILES | COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(s1)C(=O)N[C@H](C(=O)OC)Cc1ccccc1 |
| Title of publication | Dimethyl 3,3'-diphenyl-2,2'-[(<i>S</i>)-thiophene-2,5-diylbis(carbonylazanediyl)]dipropanoate |
| Authors of publication | Xia, Guang-Ming; Liu, Jing; Li, Zhen; Ji, Mu-Wei; Sun, Guo-Xin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2385 |
| a | 9.0769 ± 0.0003 Å |
| b | 29.6371 ± 0.0007 Å |
| c | 9.3767 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2522.45 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0838 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for significantly intense reflections | 0.1785 |
| Weighted residual factors for all reflections included in the refinement | 0.1868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2228094.cif 2228094.hkl |
| 181201 | 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 2/22/80. |
2228094.cif 2228094.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. |
2228094.cif 2228094.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228094.cif 2228094.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. | 2228094.cif 2228094.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228094.cif 2228094.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228094.cif 2228094.hkl |
| 5131 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228094 via cif-deposit CGI script. |
2228094.cif |
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Users of the data should acknowledge the original authors of the
structural data.