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Information card for entry 4038076
Preview
| Coordinates | 4038076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H23 N O3 |
|---|---|
| Calculated formula | C17 H23 N O3 |
| SMILES | CC(=O)[C@H]1CCCN2CCc3cc(c(cc3[C@H]12)OC)OC.CC(=O)[C@@H]1CCCN2CCc3cc(c(cc3[C@@H]12)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 | 5.4537 ± 0.0001 Å |
| b | 10.2807 ± 0.0003 Å |
| c | 14.458 ± 0.0004 Å |
| α | 71.75 ± 0.001° |
| β | 81.119 ± 0.001° |
| γ | 85.2 ± 0.001° |
| Cell volume | 760.08 ± 0.03 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 | 0.0528 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
4038076.cif |
| 250101 | 2020-04-04 | cif/ Updating files of 4038072, 4038073, 4038074, 4038075, 4038076 Original log message: Adding full bibliography for 4038072--4038076.cif. |
4038076.cif |
| 249555 | 2020-03-20 | cif/ Adding structures of 4038076 via cif-deposit CGI script. |
4038076.cif |
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Users of the data should acknowledge the original authors of the
structural data.