Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1512062
Preview
| Coordinates | 1512062.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H28 N2 O4 S |
|---|---|
| Calculated formula | C23 H28 N2 O4 S |
| SMILES | S(=O)(=O)(/N=C(/NC(C)(C)C)\C(=C/c1ccccc1)C(=O)OCC)c1ccc(cc1)C |
| Title of publication | Pd-Catalyzed One-Pot Synthesis of Polysubstituted Acrylamidines from Isocyanides, Diazo Compounds, and Imines |
| Authors of publication | Yan, Xu; Liao, Jinxi; Lu, Yongzhi; Liu, Jinsong; Zeng, Youlin; Cai, Qian |
| Journal of publication | Organic Letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 10 |
| Pages of publication | 2478 |
| a | 9.54807 ± 0.00018 Å |
| b | 13.6451 ± 0.0003 Å |
| c | 17.5212 ± 0.0003 Å |
| α | 90° |
| β | 93.5885 ± 0.0018° |
| γ | 90° |
| Cell volume | 2278.26 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0566 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.1073 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512062.cif |
| 176729 | 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. |
1512062.cif |
| 87204 | 2013-07-14 | cif/ Adding structures of 1512062 via cif-deposit CGI script. |
1512062.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.