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Information card for entry 2239763
Preview
| Coordinates | 2239763.cif |
|---|---|
| Structure factors | 2239763.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Isopropyl 1-benzoyl-4-benzoyloxy-2,6-diphenyl-1,2,3,6-tetrahydropyridine-3-carboxylate |
|---|---|
| Formula | C35 H31 N O5 |
| Calculated formula | C35 H31 N O5 |
| SMILES | c1ccccc1[C@H]1CC(=C([C@@H](c2ccccc2)N1C(=O)c1ccccc1)C(=O)OC(C)C)OC(=O)c1ccccc1.c1ccccc1[C@@H]1CC(=C([C@H](c2ccccc2)N1C(=O)c1ccccc1)C(=O)OC(C)C)OC(=O)c1ccccc1 |
| Title of publication | Isopropyl 1-benzoyl-4-benzoyloxy-2,6-diphenyl-1,2,3,6-tetrahydropyridine-3-carboxylate |
| Authors of publication | Govindan, E.; Murugavel, K.; Amirthaganesan, S.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | o854 |
| a | 10.1788 ± 0.0006 Å |
| b | 11.4325 ± 0.0007 Å |
| c | 13.1395 ± 0.0009 Å |
| α | 81.847 ± 0.002° |
| β | 86.662 ± 0.003° |
| γ | 69.654 ± 0.002° |
| Cell volume | 1419.08 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0499 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239763.cif 2239763.hkl |
| 181897 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/97. |
2239763.cif 2239763.hkl |
| 181316 | 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 2/23/97. |
2239763.cif 2239763.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. |
2239763.cif 2239763.hkl |
| 120014 | 2014-07-11 | cif/ hkl/ Adding structures of 2239763 via cif-deposit CGI script. |
2239763.cif 2239763.hkl |
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