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Information card for entry 4038073
Preview
| Coordinates | 4038073.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 N O3 |
|---|---|
| Calculated formula | C16 H21 N O3 |
| SMILES | C1CC[C@@H]([C@@H]2c3cc(c(cc3CCN12)OC)OC)C=O.C1CC[C@H]([C@H]2c3cc(c(cc3CCN12)OC)OC)C=O |
| 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 | 30.3546 ± 0.0018 Å |
| b | 5.078 ± 0.0003 Å |
| c | 20.1975 ± 0.0012 Å |
| α | 90° |
| β | 113.604 ± 0.001° |
| γ | 90° |
| Cell volume | 2852.8 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0384 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0949 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
4038073.cif |
| 250101 | 2020-04-04 | cif/ Updating files of 4038072, 4038073, 4038074, 4038075, 4038076 Original log message: Adding full bibliography for 4038072--4038076.cif. |
4038073.cif |
| 249552 | 2020-03-20 | cif/ Adding structures of 4038073 via cif-deposit CGI script. |
4038073.cif |
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Users of the data should acknowledge the original authors of the
structural data.