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Information card for entry 2233669
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| Coordinates | 2233669.cif |
|---|---|
| Structure factors | 2233669.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diisobutyl 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl- 1,4-dihydropyridine-3,5-dicarboxylate |
|---|---|
| Formula | C25 H35 N O6 |
| Calculated formula | C25 H35 N O6 |
| SMILES | CCOc1cc(ccc1O)C1C(=C(C)NC(=C1C(=O)OCC(C)C)C)C(=O)OCC(C)C |
| Title of publication | Diisobutyl 4-(3-ethoxy-4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
| Authors of publication | Fun, Hoong-Kun; Hemamalini, Madhukar; Reddy, B. Palakshi; Vijayakumar, V.; Sarveswari, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o287 - o288 |
| a | 12.7346 ± 0.0002 Å |
| b | 13.118 ± 0.0002 Å |
| c | 15.7404 ± 0.0002 Å |
| α | 71.766 ± 0.001° |
| β | 89.813 ± 0.001° |
| γ | 76.15 ± 0.001° |
| Cell volume | 2417.5 ± 0.06 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1121 |
| Weighted residual factors for all reflections included in the refinement | 0.1246 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2233669.cif 2233669.hkl |
| 181258 | 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 2/23/36. |
2233669.cif 2233669.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. |
2233669.cif 2233669.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233669.cif 2233669.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. | 2233669.cif 2233669.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233669.cif 2233669.hkl |
| 38482 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233669 via cif-deposit CGI script. |
2233669.cif |
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Users of the data should acknowledge the original authors of the
structural data.