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Information card for entry 2239667
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| Coordinates | 2239667.cif |
|---|---|
| Structure factors | 2239667.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diethyl 4-(biphenyl-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
|---|---|
| Formula | C25 H27 N O4 |
| Calculated formula | C25 H27 N O4 |
| SMILES | O=C(OCC)C1=C(NC(=C(C1c1ccc(c2ccccc2)cc1)C(=O)OCC)C)C |
| Title of publication | Diethyl 4-(biphenyl-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
| Authors of publication | Steiger, Scott A.; Monacelli, Anthony J.; Li, Chun; Hunting, Janet L.; Natale, Nicholas R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 7 |
| Pages of publication | o791 - o792 |
| a | 7.3431 ± 0.0003 Å |
| b | 10.6075 ± 0.0004 Å |
| c | 13.8449 ± 0.0006 Å |
| α | 85.762 ± 0.003° |
| β | 88.124 ± 0.003° |
| γ | 73.53 ± 0.002° |
| Cell volume | 1031.25 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 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 | 0.1155 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1491 |
| 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. |
2239667.cif 2239667.hkl |
| 181896 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239667.cif 2239667.hkl |
| 181315 | 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 2/23/96. |
2239667.cif 2239667.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. |
2239667.cif 2239667.hkl |
| 118104 | 2014-06-26 | cif/ hkl/ Adding structures of 2239667 via cif-deposit CGI script. |
2239667.cif 2239667.hkl |
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Users of the data should acknowledge the original authors of the
structural data.