Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029426
Preview
| Coordinates | 4029426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 N2 O3 |
|---|---|
| Calculated formula | C20 H20 N2 O3 |
| SMILES | c1ccccc1[C@@]1(C#N)C[C@@H](C(=O)OC)CN1c1ccc(cc1)OC.c1ccccc1[C@]1(C#N)C[C@H](C(=O)OC)CN1c1ccc(cc1)OC |
| Title of publication | Nucleophilic Phosphine-Catalyzed Intramolecular Michael Reactions of N-Allylic Substituted α-Amino Nitriles: Construction of Functionalized Pyrrolidine Rings via 5-endo-trig Cyclizations. |
| Authors of publication | En, Da; Zou, Gong-Feng; Guo, Yuan; Liao, Wei-Wei |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 10 |
| Pages of publication | 4456 - 4462 |
| a | 10.12 ± 0.002 Å |
| b | 10.669 ± 0.002 Å |
| c | 16.642 ± 0.003 Å |
| α | 90° |
| β | 106.45 ± 0.03° |
| γ | 90° |
| Cell volume | 1723.3 ± 0.6 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029426.cif |
| 178473 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94. |
4029426.cif |
| 115853 | 2014-06-05 | cif/ Updating files of 4029426 Original log message: Adding full bibliography for 4029426.cif. |
4029426.cif |
| 112885 | 2014-05-06 | cif/ Adding structures of 4029426 via cif-deposit CGI script. |
4029426.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.