Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4038075
Preview
| Coordinates | 4038075.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H27 N O3 |
|---|---|
| Calculated formula | C19 H27 N O3 |
| SMILES | C1Cc2cc(c(cc2[C@@H]2[C@H](CC(CN12)(C)C)C(=O)C)OC)OC.C1Cc2cc(c(cc2[C@H]2[C@@H](CC(CN12)(C)C)C(=O)C)OC)OC |
| Title of publication | Sequential One-Pot Vilsmeier-Haack and Organocatalyzed Mannich Cyclizations to Functionalized Benzoindolizidines and Benzoquinolizidines. |
| Authors of publication | Outin, Johanne; Quellier, Pauline; Bélanger, Guillaume |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 7 |
| Pages of publication | 4712 - 4729 |
| a | 9.1272 ± 0.0002 Å |
| b | 9.8101 ± 0.0002 Å |
| c | 19.409 ± 0.0005 Å |
| α | 81.582 ± 0.001° |
| β | 82.675 ± 0.001° |
| γ | 85.338 ± 0.001° |
| Cell volume | 1701.63 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0562 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1343 |
| Weighted residual factors for all reflections included in the refinement | 0.1431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54186 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038075.cif |
| 250101 | 2020-04-04 | cif/ Updating files of 4038072, 4038073, 4038074, 4038075, 4038076 Original log message: Adding full bibliography for 4038072--4038076.cif. |
4038075.cif |
| 249554 | 2020-03-20 | cif/ Adding structures of 4038075 via cif-deposit CGI script. |
4038075.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.