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Information card for entry 1503126
Preview
| Coordinates | 1503126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22.66667 H19.66667 Cl2 N3 O4.66667 |
|---|---|
| Calculated formula | C22 H17 Cl2 N3 O4 |
| SMILES | c1cc(ccc1C1C(=C(N(c2ccc(cc2)Cl)C(=C1C(=O)OC)C(=O)OC)N)C#N)Cl |
| Title of publication | Synthesis of polysubstituted dihydropyridines by four-component reactions of aromatic aldehydes, malononitrile, arylamines, and acetylenedicarboxylate. |
| Authors of publication | Sun, Jing; Xia, Er-Yan; Wu, Qun; Yan, Chao-Guo |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 16 |
| Pages of publication | 3678 - 3681 |
| a | 14.308 ± 0.002 Å |
| b | 14.59 ± 0.002 Å |
| c | 19.733 ± 0.003 Å |
| α | 101.072 ± 0.002° |
| β | 100.8 ± 0.002° |
| γ | 110.784 ± 0.002° |
| Cell volume | 3630.1 ± 0.9 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.103 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1494 |
| Weighted residual factors for all reflections included in the refinement | 0.1669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503126.cif |
| 137402 | 2015-05-27 | cif/1 Fixing Z values and formulae |
1503126.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503126.cif |
| 37031 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503125, 1503126, 1503127, 1503128, 1503129, 1503130, 1503131, 1503132, 1503133, 1503134 via cif-deposit CGI script. |
1503126.cif |
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Users of the data should acknowledge the original authors of the
structural data.