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Information card for entry 2234687
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| Coordinates | 2234687.cif |
|---|---|
| Structure factors | 2234687.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Diethyl 4-[5-(4-chlorophenyl)-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl-1,4- dihydropyridine-3,5-dicarboxylate |
|---|---|
| Formula | C22 H24 Cl N3 O4 |
| Calculated formula | C22 H24 Cl N3 O4 |
| SMILES | Clc1ccc(cc1)c1[nH]ncc1C1C(=C(NC(=C1C(=O)OCC)C)C)C(=O)OCC |
| Title of publication | Diethyl 4-[5-(4-chlorophenyl)-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate |
| Authors of publication | Fun, Hoong-Kun; Loh, Wan-Sin; Vijesh, A. M.; Isloor, Arun M.; Malladi, Shridhar |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1289 - o1290 |
| a | 8.521 ± 0.0005 Å |
| b | 10.7809 ± 0.0006 Å |
| c | 11.2707 ± 0.0007 Å |
| α | 90.411 ± 0.001° |
| β | 97.205 ± 0.001° |
| γ | 94.21 ± 0.001° |
| Cell volume | 1024.28 ± 0.1 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2234687.cif 2234687.hkl |
| 181268 | 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 2/23/46. |
2234687.cif 2234687.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. |
2234687.cif 2234687.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234687.cif 2234687.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. | 2234687.cif 2234687.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234687.cif 2234687.hkl |
| 60176 | 2012-06-14 | cif/ Adding structures of 2234687 via cif-deposit CGI script. |
2234687.cif |
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Users of the data should acknowledge the original authors of the
structural data.