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Information card for entry 4034594
Preview
| Coordinates | 4034594.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H23 N O4 |
|---|---|
| Calculated formula | C25 H23 N O4 |
| SMILES | O=C(O)[C@@H]1[C@]2([C@@H]3N(CCC3)C3([C@@]12c1ccc(cc1)C)C(=O)c1c(C3=O)cccc1)C.O=C(O)[C@H]1[C@@]2([C@H]3N(CCC3)C3([C@]12c1ccc(cc1)C)C(=O)c1c(C3=O)cccc1)C |
| 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 | 12.92 ± 0.0004 Å |
| b | 10.2331 ± 0.0003 Å |
| c | 15.3199 ± 0.0004 Å |
| α | 90° |
| β | 99.36 ± 0.003° |
| γ | 90° |
| Cell volume | 1998.5 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0464 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1081 |
| Weighted residual factors for all reflections included in the refinement | 0.1101 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 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. |
4034594.cif |
| 223080 | 2019-11-04 | cif/ Adding structures of 4034594 via cif-deposit CGI script. |
4034594.cif |
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Users of the data should acknowledge the original authors of the
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