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Information card for entry 2236018
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| Coordinates | 2236018.cif |
|---|---|
| Structure factors | 2236018.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Diethyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
|---|---|
| Formula | C21 H26 N2 O5 |
| Calculated formula | C21 H26 N2 O5 |
| SMILES | O=C(Nc1ccc(C2C(=C(NC(=C2C(=O)OCC)C)C)C(=O)OCC)cc1)C |
| Title of publication | Diethyl 4-(4-acetamidophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
| Authors of publication | Zhao, Yiliang; Hibbs, David E.; Groundwater, Paul W.; Wassef, Abram |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2536 |
| a | 11.3359 ± 0.0007 Å |
| b | 12.1934 ± 0.0007 Å |
| c | 15.3262 ± 0.0009 Å |
| α | 90° |
| β | 109.745 ± 0.001° |
| γ | 90° |
| Cell volume | 1993.9 ± 0.2 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0577 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236018.cif 2236018.hkl |
| 181282 | 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 2/23/60. |
2236018.cif 2236018.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. |
2236018.cif 2236018.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236018.cif 2236018.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. | 2236018.cif 2236018.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236018.cif 2236018.hkl |
| 66106 | 2012-09-06 | cif/ Adding structures of 2236018 via cif-deposit CGI script. |
2236018.cif |
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Users of the data should acknowledge the original authors of the
structural data.