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Information card for entry 2232251
Preview
| Coordinates | 2232251.cif |
|---|---|
| Structure factors | 2232251.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diisopropyl 1-(4-methoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4- dihydropyridine-3,5-dicarboxylate |
|---|---|
| Formula | C28 H32 N2 O7 |
| Calculated formula | C28 H32 N2 O7 |
| SMILES | N1(C(=C(C(C(=C1C)C(=O)OC(C)C)c1cc(ccc1)N(=O)=O)C(=O)OC(C)C)C)c1ccc(cc1)OC |
| Title of publication | Diisopropyl 1-(4-methoxyphenyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate |
| Authors of publication | Kapoor, Kamini; Gupta, Vivek K.; Kant, Rajni; Pawar, Milind P.; Joshi, Hitendra S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2979 |
| a | 9.5043 ± 0.0008 Å |
| b | 10.757 ± 0.0007 Å |
| c | 15.1279 ± 0.0012 Å |
| α | 90.501 ± 0.006° |
| β | 105.873 ± 0.007° |
| γ | 114.601 ± 0.007° |
| Cell volume | 1339.3 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1368 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.17 |
| Weighted residual factors for all reflections included in the refinement | 0.2034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
| 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. |
2232251.cif 2232251.hkl |
| 181244 | 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 2/23/22. |
2232251.cif 2232251.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. |
2232251.cif 2232251.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232251.cif 2232251.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. | 2232251.cif 2232251.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232251.cif 2232251.hkl |
| 30904 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232251 via cif-deposit CGI script. |
2232251.cif |
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Users of the data should acknowledge the original authors of the
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