Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503131
Preview
| Coordinates | 1503131.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H33 Cl N2 O5 |
|---|---|
| Calculated formula | C29 H33 Cl N2 O5 |
| SMILES | c1cc(ccc1[C@@H]1[C@@H]([C@H](N(C(=C1C(=O)OCC)C(=O)OCC)c1ccc(C)cc1)N)C(=O)C(C)(C)C)Cl.c1cc(ccc1[C@H]1[C@H]([C@@H](N(C(=C1C(=O)OCC)C(=O)OCC)c1ccc(C)cc1)N)C(=O)C(C)(C)C)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 | 7.9609 ± 0.0011 Å |
| b | 11.5503 ± 0.0016 Å |
| c | 15.081 ± 0.002 Å |
| α | 78.065 ± 0.002° |
| β | 83.794 ± 0.002° |
| γ | 89.496 ± 0.002° |
| Cell volume | 1348.7 ± 0.3 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 | 0.058 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
1503131.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503131.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. |
1503131.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.