Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4029610
Preview
| Coordinates | 4029610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | rac-(R)-tert-butyl 2-((R)-2-acetyl-6,7-dimethoxy-1,2-dihydroisoquinolin-1-yl)- 5-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate |
|---|---|
| Formula | C22 H26 N2 O6 |
| Calculated formula | C22 H26 N2 O6 |
| SMILES | O=C1N([C@H](C=C1)[C@@H]1N(C=Cc2cc(OC)c(OC)cc12)C(=O)C)C(=O)OC(C)(C)C.O=C1N([C@@H](C=C1)[C@H]1N(C=Cc2cc(OC)c(OC)cc12)C(=O)C)C(=O)OC(C)(C)C |
| Title of publication | Diastereoselective Three-Component Vinylogous Mannich Reaction of Nitrogen Heterocycles, Acyl/Sulfonyl Chlorides, and Silyloxyfurans/pyrroles. |
| Authors of publication | Janody, Simon; Hermange, Philippe; Retailleau, Pascal; Thierry, Josiane; Dodd, Robert H. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 12 |
| Pages of publication | 5673 - 5683 |
| a | 11.2819 ± 0.0003 Å |
| b | 16.3676 ± 0.0004 Å |
| c | 23.2672 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4296.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0888 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.1877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
4029610.cif |
| 178475 | 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 4/02/96. |
4029610.cif |
| 119199 | 2014-07-05 | cif/ Updating files of 4029606, 4029607, 4029608, 4029609, 4029610, 4029611 Original log message: Adding full bibliography for 4029606--4029611.cif. |
4029610.cif |
| 116452 | 2014-06-12 | cif/ Adding structures of 4029606, 4029607, 4029608, 4029609, 4029610, 4029611 via cif-deposit CGI script. |
4029610.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.