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Information card for entry 2232065
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| Coordinates | 2232065.cif |
|---|---|
| Structure factors | 2232065.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 5-hydroxy-6-oxo-4-phenyl-5,6-dihydro-4<i>H</i>- cyclopenta[<i>b</i>]thiophene-5-carboxylate |
|---|---|
| Formula | C16 H14 O4 S |
| Calculated formula | C16 H14 O4 S |
| SMILES | s1ccc2c1C(=O)[C@@](O)([C@@H]2c1ccccc1)C(=O)OCC.s1ccc2c1C(=O)[C@](O)([C@H]2c1ccccc1)C(=O)OCC |
| Title of publication | Ethyl 5-hydroxy-6-oxo-4-phenyl-5,6-dihydro-4<i>H</i>-cyclopenta[<i>b</i>]thiophene-5-carboxylate |
| Authors of publication | McAdam, C. John; Moratti, Stephen C.; Simpson, Jim; Shi, Zheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2764 - o2765 |
| a | 7.7407 ± 0.0004 Å |
| b | 9.1005 ± 0.0004 Å |
| c | 10.5035 ± 0.0005 Å |
| α | 84.84 ± 0.003° |
| β | 80.929 ± 0.003° |
| γ | 88.086 ± 0.003° |
| Cell volume | 727.56 ± 0.06 Å3 |
| Cell temperature | 91 ± 2 K |
| Ambient diffraction temperature | 91 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0751 |
| Weighted residual factors for all reflections included in the refinement | 0.0791 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181242 (current) | 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 2/23/20. |
2232065.cif 2232065.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. |
2232065.cif 2232065.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232065.cif 2232065.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. | 2232065.cif 2232065.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232065.cif 2232065.hkl |
| 29358 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232065 via cif-deposit CGI script. |
2232065.cif |
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Users of the data should acknowledge the original authors of the
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