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Information card for entry 1554963
Preview
| Coordinates | 1554963.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H29 N O2 S |
|---|---|
| Calculated formula | C22 H29 N O2 S |
| SMILES | S(=O)(=O)(N1CC(=C2[C@H](CC=C2C)C1)C1CCCCC1)c1ccc(cc1)C |
| Title of publication | Rh(i)-Catalyzed stereoselective intramolecular cycloaddition reactions of ene-vinylidenecyclopropanes for the construction of fused 6,5-bicyclic skeletons with a quaternary all-carbon stereocenter |
| Authors of publication | Rui, Kang-Hua; Yang, Song; Wei, Yin; Shi, Min |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 14 |
| Pages of publication | 2506 |
| a | 8.87 ± 0.0016 Å |
| b | 10.6671 ± 0.0018 Å |
| c | 21.508 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2035 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0496 |
| Weighted residual factors for significantly intense reflections | 0.1022 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.959 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1554963.cif |
| 238241 | 2019-11-24 | cif/ Adding structures of 1554961, 1554962, 1554963, 1554964, 1554965, 1554966, 1554967 via cif-deposit CGI script. |
1554963.cif |
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Users of the data should acknowledge the original authors of the
structural data.