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Information card for entry 2236906
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| Coordinates | 2236906.cif |
|---|---|
| Structure factors | 2236906.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)-1<i>H</i>-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate |
|---|---|
| Formula | C23 H27 N3 O4 |
| Calculated formula | C23 H27 N3 O4 |
| SMILES | O=C(OCC)C1=C(NC(=C(C(=O)OCC)C1c1cn[nH]c1c1ccc(C)cc1)C)C |
| Title of publication | Diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)-1<i>H</i>-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate |
| Authors of publication | Islor, Arun M.; Malladi, Shridhar; Telkar, Sandeep; Gerber, Thomas; Hosten, Eric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3269 - o3270 |
| a | 8.5905 ± 0.0002 Å |
| b | 10.8253 ± 0.0003 Å |
| c | 11.3702 ± 0.0003 Å |
| α | 91.021 ± 0.001° |
| β | 97.922 ± 0.001° |
| γ | 93.445 ± 0.001° |
| Cell volume | 1045.02 ± 0.05 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0481 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
2236906.cif 2236906.hkl |
| 181291 | 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 2/23/69. |
2236906.cif 2236906.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. |
2236906.cif 2236906.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2236906.cif 2236906.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236906.cif 2236906.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. | 2236906.cif 2236906.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236906.cif 2236906.hkl |
| 71169 | 2013-01-18 | cif/ Adding structures of 2236906 via cif-deposit CGI script. |
2236906.cif |
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Users of the data should acknowledge the original authors of the
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