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Information card for entry 2230795
Preview
| Coordinates | 2230795.cif |
|---|---|
| Structure factors | 2230795.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-hydroxy-2,6-diphenyl- 1,2,5,6-tetrahydropyridine-3-carboxylate |
|---|---|
| Formula | C29 H26 N2 O5 S |
| Calculated formula | C29 H26 N2 O5 S |
| SMILES | CCOC(=O)C1=C(O)C[C@H](N([C@H]1c1ccccc1)C(=O)CSc1nc2c(o1)cccc2)c1ccccc1.CCOC(=O)C1=C(O)C[C@@H](N([C@@H]1c1ccccc1)C(=O)CSc1nc2c(o1)cccc2)c1ccccc1 |
| Title of publication | Ethyl 1-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-hydroxy-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate |
| Authors of publication | Aridoss, G.; Sundaramoorthy, S.; Velmurugan, D.; Jeong, Y. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1731 |
| a | 12.463 ± 0.0002 Å |
| b | 24.3243 ± 0.0005 Å |
| c | 9.235 ± 0.0002 Å |
| α | 90° |
| β | 109.608 ± 0.001° |
| γ | 90° |
| Cell volume | 2637.28 ± 0.09 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0881 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1282 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181229 (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 2/23/07. |
2230795.cif 2230795.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. |
2230795.cif 2230795.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230795.cif 2230795.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. | 2230795.cif 2230795.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230795.cif 2230795.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230795.cif 2230795.hkl |
| 23113 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230795 via cif-deposit CGI script. |
2230795.cif |
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Users of the data should acknowledge the original authors of the
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