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Information card for entry 4038072
Preview
| Coordinates | 4038072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 N2 O |
|---|---|
| Calculated formula | C13 H18 N2 O |
| SMILES | [C@H]1([C@H]2c3cccn3CCN2CCC1)C(=O)C.[C@@H]1([C@@H]2c3cccn3CCN2CCC1)C(=O)C |
| 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 | 9.6553 ± 0.0002 Å |
| b | 11.4 ± 0.0003 Å |
| c | 11.05 ± 0.0003 Å |
| α | 90° |
| β | 109.035 ± 0.001° |
| γ | 90° |
| Cell volume | 1149.77 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0685 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.1491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
4038072.cif |
| 250101 | 2020-04-04 | cif/ Updating files of 4038072, 4038073, 4038074, 4038075, 4038076 Original log message: Adding full bibliography for 4038072--4038076.cif. |
4038072.cif |
| 249551 | 2020-03-20 | cif/ Adding structures of 4038072 via cif-deposit CGI script. |
4038072.cif |
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Users of the data should acknowledge the original authors of the
structural data.