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Information card for entry 2230375
Preview
| Coordinates | 2230375.cif |
|---|---|
| Structure factors | 2230375.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Diethyl 4-[2-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]-2,6-dimethyl- 1,4-dihydropyridine-3,5-dicarboxylate |
|---|---|
| Formula | C23 H27 N3 O5 |
| Calculated formula | C23 H27 N3 O5 |
| SMILES | O=C(OCC)C1=C(NC(=C(C1c1cn[nH]c1c1ccc(OC)cc1)C(=O)OCC)C)C |
| Title of publication | Diethyl 4-[2-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
| Authors of publication | Fun, Hoong-Kun; Hemamalini, Madhukar; Vijesh, A. M.; Isloor, A. M.; Malladi, Shridhar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1417 - o1418 |
| a | 8.58 ± 0.0001 Å |
| b | 11.1286 ± 0.0001 Å |
| c | 11.4996 ± 0.0001 Å |
| α | 94.425 ± 0.001° |
| β | 99.191 ± 0.001° |
| γ | 92.992 ± 0.001° |
| Cell volume | 1078.37 ± 0.019 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 | 0.0594 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.121 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
2230375.cif 2230375.hkl |
| 181225 | 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 2/23/03. |
2230375.cif 2230375.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. |
2230375.cif 2230375.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230375.cif 2230375.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. | 2230375.cif 2230375.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230375.cif 2230375.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230375.cif 2230375.hkl |
| 22355 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230375 via cif-deposit CGI script. |
2230375.cif |
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Users of the data should acknowledge the original authors of the
structural data.