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Information card for entry 1553930
Preview
| Coordinates | 1553930.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H29 N3 O2 |
|---|---|
| Calculated formula | C39 H29 N3 O2 |
| SMILES | [C@]12([C@@]3(c4nc5c(cccc5)nc4c4ccccc34)N[C@@H]([C@@]1([C@H]2C(=O)OC)c1ccccc1)c1ccccc1)c1ccccc1.[C@@]12([C@]3(c4nc5c(cccc5)nc4c4ccccc34)N[C@H]([C@]1([C@@H]2C(=O)OC)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | A highly diastereoselective one-pot three-component 1,3-dipolar cycloaddition of cyclopropenes with azomethine ylides generated from 11H-indeno[1,2-b]-quinoxalin-11-ones |
| Authors of publication | Filatov, A. S.; Knyazev, N. A.; Ryazantsev, M. N.; Suslonov, V. V.; Larina, A. G.; Molchanov, A. P.; Kostikov, R. R.; Boitsov, V. M.; Stepakov, A. V. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 4 |
| Pages of publication | 595 |
| a | 9.8591 ± 0.0003 Å |
| b | 17.6789 ± 0.0006 Å |
| c | 16.9614 ± 0.0006 Å |
| α | 90° |
| β | 96.753 ± 0.003° |
| γ | 90° |
| Cell volume | 2935.83 ± 0.17 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0712 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1152 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553930.cif |
| 236172 | 2019-11-24 | cif/ Adding structures of 1553928, 1553929, 1553930, 1553931, 1553932 via cif-deposit CGI script. |
1553930.cif |
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Users of the data should acknowledge the original authors of the
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