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Information card for entry 4034592
Preview
| Coordinates | 4034592.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 N O2 |
|---|---|
| Calculated formula | C17 H17 N O2 |
| SMILES | O=C1c2c(C(=O)C31N1CCC[C@@H]1[C@H]1[C@@]3(C1)C)cccc2.O=C1c2c(C(=O)C31N1CCC[C@H]1[C@@H]1[C@]3(C1)C)cccc2 |
| Title of publication | Stereo- and Regioselective 1,3-Dipolar Cycloaddition of the Stable Ninhydrin-Derived Azomethine Ylide to Cyclopropenes: Trapping of Unstable Cyclopropene Dipolarophiles. |
| Authors of publication | Filatov, Alexander S.; Wang, Siqi; Khoroshilova, Olesya V.; Lozovskiy, Stanislav V.; Larina, Anna G.; Boitsov, Vitali M.; Stepakov, Alexander V. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 7017 - 7036 |
| a | 9.7016 ± 0.0004 Å |
| b | 11.6604 ± 0.0004 Å |
| c | 11.727 ± 0.0005 Å |
| α | 88.483 ± 0.003° |
| β | 86.881 ± 0.003° |
| γ | 89.643 ± 0.003° |
| Cell volume | 1324.17 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0721 |
| Weighted residual factors for significantly intense reflections | 0.1929 |
| Weighted residual factors for all reflections included in the refinement | 0.1984 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4034592.cif |
| 223078 | 2019-11-04 | cif/ Adding structures of 4034592 via cif-deposit CGI script. |
4034592.cif |
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Users of the data should acknowledge the original authors of the
structural data.