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Information card for entry 2235616
Preview
| Coordinates | 2235616.cif |
|---|---|
| Structure factors | 2235616.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Dimethyl 4-[3-(4-methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]- 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate dihydrate |
|---|---|
| Formula | C27 H31 N3 O7 |
| Calculated formula | C27 H31 N3 O7 |
| SMILES | O=C(OC)C1=C(NC(=C(C1c1c(nn(c1)c1ccccc1)c1ccc(OC)cc1)C(=O)OC)C)C.O.O |
| Title of publication | Dimethyl 4-[3-(4-methoxyphenyl)-1-phenyl-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate dihydrate |
| Authors of publication | Fun, Hoong-Kun; Ooi, Chin Wei; Garudachari, B.; Shivananda, Kammasandra Nanjunda; Isloor, Arun M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2210 - o2211 |
| a | 14.1279 ± 0.0009 Å |
| b | 11.6313 ± 0.0007 Å |
| c | 15.378 ± 0.0009 Å |
| α | 90° |
| β | 93.358 ± 0.001° |
| γ | 90° |
| Cell volume | 2522.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
2235616.cif 2235616.hkl |
| 181278 | 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 2/23/56. |
2235616.cif 2235616.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. |
2235616.cif 2235616.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235616.cif 2235616.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. | 2235616.cif 2235616.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235616.cif 2235616.hkl |
| 64088 | 2012-08-11 | cif/ Adding structures of 2235616 via cif-deposit CGI script. |
2235616.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.