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Information card for entry 8101885
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| Coordinates | 8101885.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | diethyl 4-phenyl-2,6-dimethyl-3,5-pyridinedicarboxylate |
|---|---|
| Formula | C19 H21 N O4 |
| Calculated formula | C19 H21 N O4 |
| SMILES | O(C(=O)c1c(c(C(=O)OCC)c(nc1C)C)c1ccccc1)CC |
| Title of publication | Crystal structure of diethyl 4-phenyl-2,6-dimethyl-3,5-pyridinedicarboxylate, C~19~H~21~NO~4~, an multidrug resistance reversal agent from Jatropha elliptica |
| Authors of publication | da Silva, A. F.; de Simone, C. A.; Sant'Ana, A. E. G.; Pereira, M. A.; Malta, V. R. S. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 4 |
| Pages of publication | 611 - 612 |
| a | 11.204 ± 0.005 Å |
| b | 8.368 ± 0.005 Å |
| c | 18.817 ± 0.005 Å |
| α | 90 ± 0.005° |
| β | 99.366 ± 0.005° |
| γ | 90 ± 0.005° |
| Cell volume | 1740.7 ± 1.4 Å3 |
| Cell temperature | 293 ± 2 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 | 0.0784 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1364 |
| Weighted residual factors for all reflections included in the refinement | 0.1536 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101885.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101885.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101885.cif |
| 107934 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101885.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101885.cif |
| 12624 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101885 via cif-deposit CGI script. |
8101885.cif |
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Users of the data should acknowledge the original authors of the
structural data.