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Information card for entry 2236848
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| Coordinates | 2236848.cif |
|---|---|
| Structure factors | 2236848.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 6-oxo-4-phenyl-2-[(<i>Z</i>)-2-(pyridin-2-yl)ethenyl]- 1,4,5,6-tetrahydropyridine-3-carboxylate |
|---|---|
| Formula | C20 H18 N2 O3 |
| Calculated formula | C20 H18 N2 O3 |
| SMILES | N1C(=O)CC(C(=C1/C=C\c1ncccc1)C(=O)OC)c1ccccc1 |
| Title of publication | Methyl 6-oxo-4-phenyl-2-[(<i>Z</i>)-2-(pyridin-2-yl)ethenyl]-1,4,5,6-tetrahydropyridine-3-carboxylate |
| Authors of publication | Smits, Rufus; Belyakov, Sergey; Vigante, Brigita; Duburs, Gunars |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3489 |
| a | 5.5746 ± 0.0002 Å |
| b | 16.4083 ± 0.0006 Å |
| c | 18.093 ± 0.0008 Å |
| α | 90° |
| β | 96.5018 ± 0.0014° |
| γ | 90° |
| Cell volume | 1644.32 ± 0.11 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1197 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| 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. |
2236848.cif 2236848.hkl |
| 181290 | 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 2/23/68. |
2236848.cif 2236848.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. |
2236848.cif 2236848.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236848.cif 2236848.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. | 2236848.cif 2236848.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236848.cif 2236848.hkl |
| 71099 | 2013-01-18 | cif/ Adding structures of 2236848 via cif-deposit CGI script. |
2236848.cif |
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Users of the data should acknowledge the original authors of the
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