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Information card for entry 2237557
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| Coordinates | 2237557.cif |
|---|---|
| Structure factors | 2237557.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diethyl 2,6-dimethyl-4-[4-(3-phenylacryloyloxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate hemihydrate |
|---|---|
| Formula | C28 H30 N O6.5 |
| Calculated formula | C28 H30 N O6.5 |
| Title of publication | Diethyl 2,6-dimethyl-4-[4-(3-phenylacryloyloxy)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate hemihydrate |
| Authors of publication | Sharmila, P.; Suresh Kumar, C.; Ananth, Karthik; Narasimhan, S.; Aravindhan, S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 3 |
| Pages of publication | o389 |
| a | 25.4905 ± 0.0011 Å |
| b | 8.6166 ± 0.0004 Å |
| c | 23.2902 ± 0.001 Å |
| α | 90° |
| β | 92.235 ± 0.002° |
| γ | 90° |
| Cell volume | 5111.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.134 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181297 (current) | 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 2/23/75. |
2237557.cif 2237557.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2237557.cif 2237557.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237557.cif 2237557.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237557.cif 2237557.hkl |
| 78858 | 2013-04-02 | cif/ Adding structures of 2237557 via cif-deposit CGI script. |
2237557.cif |
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Users of the data should acknowledge the original authors of the
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