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Information card for entry 1503125
Preview
| Coordinates | 1503125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H20 Br N3 O4 |
|---|---|
| Calculated formula | C23 H20 Br N3 O4 |
| SMILES | Brc1ccc(cc1)C1C(=C(C(=O)OC)N(C(=C1C#N)N)c1ccc(cc1)C)C(=O)OC |
| 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 | 11.309 ± 0.002 Å |
| b | 11.587 ± 0.002 Å |
| c | 16.784 ± 0.004 Å |
| α | 87.93 ± 0.003° |
| β | 80.536 ± 0.003° |
| γ | 86.22 ± 0.003° |
| Cell volume | 2164 ± 0.7 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.0656 |
| Weighted residual factors for significantly intense reflections | 0.2006 |
| Weighted residual factors for all reflections included in the refinement | 0.2093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 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. |
1503125.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503125.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. |
1503125.cif |
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Users of the data should acknowledge the original authors of the
structural data.