Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503134
Preview
| Coordinates | 1503134.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H58 Cl2 N6 O14 |
|---|---|
| Calculated formula | C54 H58 Cl2 N6 O14 |
| SMILES | Clc1ccc(cc1)[C@H]1C(=C(N)N(c2ccc(cc2)c2ccc(N3C(=C([C@@H](c4ccc(Cl)cc4)C(=C3C(=O)OC)C(=O)OC)C(=O)OCC)N)cc2)C(=C1C(=O)OC)C(=O)OC)C(=O)OCC.O=CN(C)C.O=CN(C)C |
| 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 | 6.207 ± 0.004 Å |
| b | 11.28 ± 0.01 Å |
| c | 19.29 ± 0.01 Å |
| α | 90.298 ± 0.008° |
| β | 95.025 ± 0.008° |
| γ | 99.589 ± 0.008° |
| Cell volume | 1326.3 ± 1.6 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 | 0.1513 |
| Residual factor for significantly intense reflections | 0.0976 |
| Weighted residual factors for significantly intense reflections | 0.2522 |
| Weighted residual factors for all reflections included in the refinement | 0.2804 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503134.cif |
| 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. |
1503134.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503134.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. |
1503134.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.