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Information card for entry 4034591
Preview
| Coordinates | 4034591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H27 N O2 |
|---|---|
| Calculated formula | C34 H27 N O2 |
| SMILES | O=C1c2c(C(=O)C31N1[C@H]([C@]4(c5ccccc5)[C@@]3(c3ccccc3)[C@H]4c3ccccc3)CCC1)cccc2.O=C1c2c(C(=O)C31N1[C@@H]([C@@]4(c5ccccc5)[C@]3(c3ccccc3)[C@@H]4c3ccccc3)CCC1)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 | 15.2452 ± 0.0003 Å |
| b | 17.0853 ± 0.0003 Å |
| c | 19.0868 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4971.52 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0392 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4034591.cif |
| 223077 | 2019-11-04 | cif/ Adding structures of 4034591 via cif-deposit CGI script. |
4034591.cif |
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Users of the data should acknowledge the original authors of the
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